Molecule SMILES: CC12C(O)C1COC2=N
Rotational constants A, B, C (GHz): 2.06831, 1.85076, 1.45788
Dipole moment mu (Debye): 2.7365
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1002.8061
Zero-point vibrational energy (Hartree): 0.148077
Internal energy at 0 K (Hartree): -439.091076
Internal energy at 298.15 K (Hartree): -439.082698
Enthalpy at 298.15 K (Hartree): -439.081754
Free energy at 298.15 K (Hartree): -439.123664
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1753.8675747121
Atomization energy at 298.15 K (kcal/mol): -1764.608018756
Atomization enthalpy at 298.15 K (kcal/mol): -1774.683930769
Atomization free energy at 298.15 K (kcal/mol): -1631.183290122