Molecule SMILES: CC12C3C4C=C1CC2N34
Rotational constants A, B, C (GHz): 2.73436, 2.18059, 1.81385
Dipole moment mu (Debye): 0.9518
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 854.5443
Zero-point vibrational energy (Hartree): 0.148506
Internal energy at 0 K (Hartree): -364.698999
Internal energy at 298.15 K (Hartree): -364.692303
Enthalpy at 298.15 K (Hartree): -364.691359
Free energy at 298.15 K (Hartree): -364.729427
Heat capacity at 298.15 K (cal/mol K): 28.451
Atomization energy at 0 K (kcal/mol): -1781.1874340451
Atomization energy at 298.15 K (kcal/mol): -1792.9846032451
Atomization enthalpy at 298.15 K (kcal/mol): -1803.060515258
Atomization free energy at 298.15 K (kcal/mol): -1657.6597773591