Molecule SMILES: CCC(=O)N1CC1CO
Rotational constants A, B, C (GHz): 2.90969, 1.12957, 0.96813
Dipole moment mu (Debye): 2.4369
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1312.3667
Zero-point vibrational energy (Hartree): 0.169768
Internal energy at 0 K (Hartree): -440.290253
Internal energy at 298.15 K (Hartree): -440.280452
Enthalpy at 298.15 K (Hartree): -440.279508
Free energy at 298.15 K (Hartree): -440.326253
Heat capacity at 298.15 K (cal/mol K): 35.093
Atomization energy at 0 K (kcal/mol): -1878.5103148911
Atomization energy at 298.15 K (kcal/mol): -1890.134919116
Atomization enthalpy at 298.15 K (kcal/mol): -1901.396823139
Atomization free energy at 298.15 K (kcal/mol): -1744.5961292371