Molecule SMILES: COC(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.84087, 1.56455, 1.23466
Dipole moment mu (Debye): 2.1901
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1005.2272
Zero-point vibrational energy (Hartree): 0.141215
Internal energy at 0 K (Hartree): -401.012074
Internal energy at 298.15 K (Hartree): -401.003388
Enthalpy at 298.15 K (Hartree): -401.002444
Free energy at 298.15 K (Hartree): -401.045488
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1608.141159642
Atomization energy at 298.15 K (kcal/mol): -1617.799150661
Atomization enthalpy at 298.15 K (kcal/mol): -1627.282694178
Atomization free energy at 298.15 K (kcal/mol): -1495.102315891