Molecule SMILES: CN1CC1C(CO)C=O
Rotational constants A, B, C (GHz): 2.13131, 1.18277, 0.8768
Dipole moment mu (Debye): 3.0568
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1371.3981
Zero-point vibrational energy (Hartree): 0.168002
Internal energy at 0 K (Hartree): -440.246334
Internal energy at 298.15 K (Hartree): -440.236047
Enthalpy at 298.15 K (Hartree): -440.235102
Free energy at 298.15 K (Hartree): -440.282494
Heat capacity at 298.15 K (cal/mol K): 36.138
Atomization energy at 0 K (kcal/mol): -1850.95074712
Atomization energy at 298.15 K (kcal/mol): -1862.270381971
Atomization enthalpy at 298.15 K (kcal/mol): -1873.531658485
Atomization free energy at 298.15 K (kcal/mol): -1717.136962906