Molecule SMILES: CN1CC1C(=O)CO
Rotational constants A, B, C (GHz): 4.51836, 1.21635, 1.12718
Dipole moment mu (Debye): 2.0605
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1094.9848
Zero-point vibrational energy (Hartree): 0.140492
Internal energy at 0 K (Hartree): -400.977551
Internal energy at 298.15 K (Hartree): -400.969059
Enthalpy at 298.15 K (Hartree): -400.968114
Free energy at 298.15 K (Hartree): -401.01081
Heat capacity at 298.15 K (cal/mol K): 30.57
Atomization energy at 0 K (kcal/mol): -1586.477666435
Atomization energy at 298.15 K (kcal/mol): -1596.2573942001
Atomization enthalpy at 298.15 K (kcal/mol): -1605.740310208
Atomization free energy at 298.15 K (kcal/mol): -1473.341558789