Molecule SMILES: COC(=O)C1CN1C
Rotational constants A, B, C (GHz): 4.56786, 1.28297, 1.18771
Dipole moment mu (Debye): 1.1526
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1071.4394
Zero-point vibrational energy (Hartree): 0.140912
Internal energy at 0 K (Hartree): -400.997275
Internal energy at 298.15 K (Hartree): -400.988617
Enthalpy at 298.15 K (Hartree): -400.987672
Free energy at 298.15 K (Hartree): -401.030854
Heat capacity at 298.15 K (cal/mol K): 30.266
Atomization energy at 0 K (kcal/mol): -1598.8546539511
Atomization energy at 298.15 K (kcal/mol): -1608.530215222
Atomization enthalpy at 298.15 K (kcal/mol): -1618.01313123
Atomization free energy at 298.15 K (kcal/mol): -1485.919349185