Molecule SMILES: CCC1(C)CN1C(N)=O
Rotational constants A, B, C (GHz): 2.33522, 1.35235, 1.03291
Dipole moment mu (Debye): 3.2054
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1255.8079
Zero-point vibrational energy (Hartree): 0.181485
Internal energy at 0 K (Hartree): -420.433853
Internal energy at 298.15 K (Hartree): -420.423825
Enthalpy at 298.15 K (Hartree): -420.422881
Free energy at 298.15 K (Hartree): -420.468443
Heat capacity at 298.15 K (cal/mol K): 37.639
Atomization energy at 0 K (kcal/mol): -1956.3496687961
Atomization energy at 298.15 K (kcal/mol): -1968.7203812221
Atomization enthalpy at 298.15 K (kcal/mol): -1980.5752812501
Atomization free energy at 298.15 K (kcal/mol): -1814.813131319