Molecule SMILES: CC(NC=O)C1NC1C
Rotational constants A, B, C (GHz): 1.97604, 1.40001, 0.92986
Dipole moment mu (Debye): 4.0155
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1319.116
Zero-point vibrational energy (Hartree): 0.181759
Internal energy at 0 K (Hartree): -420.414229
Internal energy at 298.15 K (Hartree): -420.404035
Enthalpy at 298.15 K (Hartree): -420.40309
Free energy at 298.15 K (Hartree): -420.450047
Heat capacity at 298.15 K (cal/mol K): 36.718
Atomization energy at 0 K (kcal/mol): -1944.03543218
Atomization energy at 298.15 K (kcal/mol): -1956.301978112
Atomization enthalpy at 298.15 K (kcal/mol): -1968.156250631
Atomization free energy at 298.15 K (kcal/mol): -1803.269475755