Molecule SMILES: CCC1C(CO)N1C=O
Rotational constants A, B, C (GHz): 2.51608, 1.14716, 0.92698
Dipole moment mu (Debye): 4.6654
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1338.1593
Zero-point vibrational energy (Hartree): 0.170168
Internal energy at 0 K (Hartree): -440.281735
Internal energy at 298.15 K (Hartree): -440.272157
Enthalpy at 298.15 K (Hartree): -440.271212
Free energy at 298.15 K (Hartree): -440.316267
Heat capacity at 298.15 K (cal/mol K): 34.81
Atomization energy at 0 K (kcal/mol): -1873.1651932291
Atomization energy at 298.15 K (kcal/mol): -1884.929731961
Atomization enthalpy at 298.15 K (kcal/mol): -1896.191008475
Atomization free energy at 298.15 K (kcal/mol): -1738.329824363