Molecule SMILES: CCCN1CC1C(N)=O
Rotational constants A, B, C (GHz): 3.1608, 0.85227, 0.76258
Dipole moment mu (Debye): 2.6709
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1589.7987
Zero-point vibrational energy (Hartree): 0.181541
Internal energy at 0 K (Hartree): -420.415984
Internal energy at 298.15 K (Hartree): -420.405636
Enthalpy at 298.15 K (Hartree): -420.404692
Free energy at 298.15 K (Hartree): -420.452081
Heat capacity at 298.15 K (cal/mol K): 37.081
Atomization energy at 0 K (kcal/mol): -1945.136710475
Atomization energy at 298.15 K (kcal/mol): -1957.3066200211
Atomization enthalpy at 298.15 K (kcal/mol): -1969.161520049
Atomization free energy at 298.15 K (kcal/mol): -1804.5458290611