Molecule SMILES: CN1CC1C(=O)CC=O
Rotational constants A, B, C (GHz): 4.27961, 0.7984, 0.757
Dipole moment mu (Debye): 2.0017
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1520.438
Zero-point vibrational energy (Hartree): 0.144625
Internal energy at 0 K (Hartree): -439.073285
Internal energy at 298.15 K (Hartree): -439.063708
Enthalpy at 298.15 K (Hartree): -439.062764
Free energy at 298.15 K (Hartree): -439.109305
Heat capacity at 298.15 K (cal/mol K): 33.464
Atomization energy at 0 K (kcal/mol): -1742.703562093
Atomization energy at 298.15 K (kcal/mol): -1752.6916228461
Atomization enthalpy at 298.15 K (kcal/mol): -1762.767534859
Atomization free energy at 298.15 K (kcal/mol): -1622.172888391