Molecule SMILES: COC(=O)C1NC1C
Rotational constants A, B, C (GHz): 3.41172, 1.48076, 1.27014
Dipole moment mu (Debye): 1.5613
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1025.78
Zero-point vibrational energy (Hartree): 0.141256
Internal energy at 0 K (Hartree): -401.00513
Internal energy at 298.15 K (Hartree): -400.996426
Enthalpy at 298.15 K (Hartree): -400.995482
Free energy at 298.15 K (Hartree): -401.038821
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1603.7837371461
Atomization energy at 298.15 K (kcal/mol): -1613.430433003
Atomization enthalpy at 298.15 K (kcal/mol): -1622.91397652
Atomization free energy at 298.15 K (kcal/mol): -1490.918713388