Molecule SMILES: CC1=NC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.30996, 1.9792, 1.73068
Dipole moment mu (Debye): 1.5633
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 815.5707
Zero-point vibrational energy (Hartree): 0.144297
Internal energy at 0 K (Hartree): -363.869554
Internal energy at 298.15 K (Hartree): -363.862961
Enthalpy at 298.15 K (Hartree): -363.862017
Free energy at 298.15 K (Hartree): -363.900037
Heat capacity at 298.15 K (cal/mol K): 26.201
Atomization energy at 0 K (kcal/mol): -1655.384429725
Atomization energy at 298.15 K (kcal/mol): -1666.35642459
Atomization enthalpy at 298.15 K (kcal/mol): -1675.839968107
Atomization free energy at 298.15 K (kcal/mol): -1540.762380767