Molecule SMILES: O=C1CC2C3CC3C2N1
Rotational constants A, B, C (GHz): 3.48813, 1.42374, 1.34013
Dipole moment mu (Debye): 3.908
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1005.3551
Zero-point vibrational energy (Hartree): 0.150775
Internal energy at 0 K (Hartree): -401.966585
Internal energy at 298.15 K (Hartree): -401.959637
Enthalpy at 298.15 K (Hartree): -401.958693
Free energy at 298.15 K (Hartree): -401.998026
Heat capacity at 298.15 K (cal/mol K): 28.37
Atomization energy at 0 K (kcal/mol): -1812.4242045561
Atomization energy at 298.15 K (kcal/mol): -1824.0626139791
Atomization enthalpy at 298.15 K (kcal/mol): -1834.138525992
Atomization free energy at 298.15 K (kcal/mol): -1689.2761908151