Molecule SMILES: CC1(O)CC2NC12CO
Rotational constants A, B, C (GHz): 2.11185, 1.70538, 1.30557
Dipole moment mu (Debye): 2.1519
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1074.8376
Zero-point vibrational energy (Hartree): 0.169914
Internal energy at 0 K (Hartree): -440.234461
Internal energy at 298.15 K (Hartree): -440.225269
Enthalpy at 298.15 K (Hartree): -440.224325
Free energy at 298.15 K (Hartree): -440.268022
Heat capacity at 298.15 K (cal/mol K): 35.6
Atomization energy at 0 K (kcal/mol): -1843.5003327631
Atomization energy at 298.15 K (kcal/mol): -1855.507089969
Atomization enthalpy at 298.15 K (kcal/mol): -1866.768993992
Atomization free energy at 298.15 K (kcal/mol): -1708.0556526581