Molecule SMILES: O=C1CC=CC2CC2N1
Rotational constants A, B, C (GHz): 2.72663, 1.59783, 1.17691
Dipole moment mu (Debye): 3.6575
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1061.9521
Zero-point vibrational energy (Hartree): 0.150306
Internal energy at 0 K (Hartree): -401.968143
Internal energy at 298.15 K (Hartree): -401.960516
Enthalpy at 298.15 K (Hartree): -401.959572
Free energy at 298.15 K (Hartree): -402.000292
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1813.4018635781
Atomization energy at 298.15 K (kcal/mol): -1824.61419439
Atomization enthalpy at 298.15 K (kcal/mol): -1834.690106403
Atomization free energy at 298.15 K (kcal/mol): -1690.698126209