Molecule SMILES: CCC1(NC1CO)C=O
Rotational constants A, B, C (GHz): 2.73914, 0.97615, 0.83338
Dipole moment mu (Debye): 1.4041
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1438.282
Zero-point vibrational energy (Hartree): 0.169052
Internal energy at 0 K (Hartree): -440.269445
Internal energy at 298.15 K (Hartree): -440.259375
Enthalpy at 298.15 K (Hartree): -440.258431
Free energy at 298.15 K (Hartree): -440.304973
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -1865.4531076191
Atomization energy at 298.15 K (kcal/mol): -1876.908911923
Atomization enthalpy at 298.15 K (kcal/mol): -1888.170815946
Atomization free energy at 298.15 K (kcal/mol): -1731.2427377171