Molecule SMILES: CC1(CN1)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.98889, 1.01752, 0.99473
Dipole moment mu (Debye): 3.8321
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1243.5833
Zero-point vibrational energy (Hartree): 0.147371
Internal energy at 0 K (Hartree): -439.089056
Internal energy at 298.15 K (Hartree): -439.08057
Enthalpy at 298.15 K (Hartree): -439.079625
Free energy at 298.15 K (Hartree): -439.122788
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1752.6000065321
Atomization energy at 298.15 K (kcal/mol): -1763.2726796041
Atomization enthalpy at 298.15 K (kcal/mol): -1773.347964108
Atomization free energy at 298.15 K (kcal/mol): -1630.6335922381