Molecule SMILES: CCc1cnoc1CO
Rotational constants A, B, C (GHz): 1.76432, 1.67951, 0.95192
Dipole moment mu (Debye): 2.1102
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1251.5312
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -439.081173
Internal energy at 298.15 K (Hartree): -439.072065
Enthalpy at 298.15 K (Hartree): -439.071121
Free energy at 298.15 K (Hartree): -439.116172
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1747.6533530851
Atomization energy at 298.15 K (kcal/mol): -1757.9357155591
Atomization enthalpy at 298.15 K (kcal/mol): -1768.0116275721
Atomization free energy at 298.15 K (kcal/mol): -1626.4819926941