Molecule SMILES: CC12CN1CC(=O)C2O
Rotational constants A, B, C (GHz): 2.5305, 1.68221, 1.22055
Dipole moment mu (Debye): 1.0728
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1046.907
Zero-point vibrational energy (Hartree): 0.146826
Internal energy at 0 K (Hartree): -439.083407
Internal energy at 298.15 K (Hartree): -439.075027
Enthalpy at 298.15 K (Hartree): -439.074083
Free energy at 298.15 K (Hartree): -439.116125
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1749.0552081911
Atomization energy at 298.15 K (kcal/mol): -1759.794397217
Atomization enthalpy at 298.15 K (kcal/mol): -1769.87030923
Atomization free energy at 298.15 K (kcal/mol): -1626.452499771