Molecule SMILES: CC1N(C=O)C1(C)CO
Rotational constants A, B, C (GHz): 2.41529, 1.19239, 1.00679
Dipole moment mu (Debye): 2.5182
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1275.3429
Zero-point vibrational energy (Hartree): 0.16823
Internal energy at 0 K (Hartree): -440.283198
Internal energy at 298.15 K (Hartree): -440.27289
Enthalpy at 298.15 K (Hartree): -440.271945
Free energy at 298.15 K (Hartree): -440.318419
Heat capacity at 298.15 K (cal/mol K): 36.888
Atomization energy at 0 K (kcal/mol): -1874.0832388961
Atomization energy at 298.15 K (kcal/mol): -1885.389696058
Atomization enthalpy at 298.15 K (kcal/mol): -1896.650972572
Atomization free energy at 298.15 K (kcal/mol): -1739.680223731