Molecule SMILES: COC(C=O)C1NC1C
Rotational constants A, B, C (GHz): 2.03477, 1.3578, 0.99202
Dipole moment mu (Debye): 2.8824
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1283.3085
Zero-point vibrational energy (Hartree): 0.168007
Internal energy at 0 K (Hartree): -440.247015
Internal energy at 298.15 K (Hartree): -440.236738
Enthalpy at 298.15 K (Hartree): -440.235794
Free energy at 298.15 K (Hartree): -440.28297
Heat capacity at 298.15 K (cal/mol K): 35.949
Atomization energy at 0 K (kcal/mol): -1851.378080749
Atomization energy at 298.15 K (kcal/mol): -1862.70399069
Atomization enthalpy at 298.15 K (kcal/mol): -1873.965894713
Atomization free energy at 298.15 K (kcal/mol): -1717.43565719