Molecule SMILES: CC1C(NC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.91762, 1.1936, 0.99296
Dipole moment mu (Debye): 4.4693
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1231.4645
Zero-point vibrational energy (Hartree): 0.146833
Internal energy at 0 K (Hartree): -439.084435
Internal energy at 298.15 K (Hartree): -439.075592
Enthalpy at 298.15 K (Hartree): -439.074648
Free energy at 298.15 K (Hartree): -439.118645
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1749.700287443
Atomization energy at 298.15 K (kcal/mol): -1760.148939802
Atomization enthalpy at 298.15 K (kcal/mol): -1770.224851815
Atomization free energy at 298.15 K (kcal/mol): -1628.033822451