Molecule SMILES: O=C1CC=C2CCC2N1
Rotational constants A, B, C (GHz): 3.57135, 1.34655, 1.03486
Dipole moment mu (Debye): 3.7869
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1139.7606
Zero-point vibrational energy (Hartree): 0.150162
Internal energy at 0 K (Hartree): -401.981551
Internal energy at 298.15 K (Hartree): -401.974048
Enthalpy at 298.15 K (Hartree): -401.973104
Free energy at 298.15 K (Hartree): -402.013683
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1821.8155042501
Atomization energy at 298.15 K (kcal/mol): -1833.1056461781
Atomization enthalpy at 298.15 K (kcal/mol): -1843.181558191
Atomization free energy at 298.15 K (kcal/mol): -1699.1010992281