Molecule SMILES: CCC1(CO)CC(=N)O1
Rotational constants A, B, C (GHz): 2.36332, 1.26101, 0.98242
Dipole moment mu (Debye): 1.6567
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1278.1569
Zero-point vibrational energy (Hartree): 0.169802
Internal energy at 0 K (Hartree): -440.291918
Internal energy at 298.15 K (Hartree): -440.282408
Enthalpy at 298.15 K (Hartree): -440.281463
Free energy at 298.15 K (Hartree): -440.326496
Heat capacity at 298.15 K (cal/mol K): 35.399
Atomization energy at 0 K (kcal/mol): -1879.5551173761
Atomization energy at 298.15 K (kcal/mol): -1891.36232672
Atomization enthalpy at 298.15 K (kcal/mol): -1902.623603234
Atomization free energy at 298.15 K (kcal/mol): -1744.7486139241