Molecule SMILES: CC1(NC1(C)C=O)C=O
Rotational constants A, B, C (GHz): 2.1736, 1.51922, 1.06088
Dipole moment mu (Debye): 3.0214
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1165.2602
Zero-point vibrational energy (Hartree): 0.143835
Internal energy at 0 K (Hartree): -439.087258
Internal energy at 298.15 K (Hartree): -439.077341
Enthalpy at 298.15 K (Hartree): -439.076397
Free energy at 298.15 K (Hartree): -439.122131
Heat capacity at 298.15 K (cal/mol K): 35.056
Atomization energy at 0 K (kcal/mol): -1751.4717453501
Atomization energy at 298.15 K (kcal/mol): -1761.246453043
Atomization enthalpy at 298.15 K (kcal/mol): -1771.322365056
Atomization free energy at 298.15 K (kcal/mol): -1630.2213188251