Molecule SMILES: CC1CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.60231, 1.82188, 1.26273
Dipole moment mu (Debye): 2.5932
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 924.6248
Zero-point vibrational energy (Hartree): 0.119388
Internal energy at 0 K (Hartree): -399.865422
Internal energy at 298.15 K (Hartree): -399.858131
Enthalpy at 298.15 K (Hartree): -399.857187
Free energy at 298.15 K (Hartree): -399.897362
Heat capacity at 298.15 K (cal/mol K): 26.796
Atomization energy at 0 K (kcal/mol): -1516.4583296881
Atomization energy at 298.15 K (kcal/mol): -1525.2145902741
Atomization enthalpy at 298.15 K (kcal/mol): -1533.512141781
Atomization free energy at 298.15 K (kcal/mol): -1415.865499443