Molecule SMILES: CN1C(CO)CCC1=O
Rotational constants A, B, C (GHz): 2.71504, 1.30113, 0.92619
Dipole moment mu (Debye): 4.5385
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1261.5304
Zero-point vibrational energy (Hartree): 0.171379
Internal energy at 0 K (Hartree): -440.331558
Internal energy at 298.15 K (Hartree): -440.322094
Enthalpy at 298.15 K (Hartree): -440.32115
Free energy at 298.15 K (Hartree): -440.366057
Heat capacity at 298.15 K (cal/mol K): 34.281
Atomization energy at 0 K (kcal/mol): -1904.429574136
Atomization energy at 298.15 K (kcal/mol): -1916.265648894
Atomization enthalpy at 298.15 K (kcal/mol): -1927.527552917
Atomization free energy at 298.15 K (kcal/mol): -1769.573497473