Molecule SMILES: CC1CC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.8677, 1.79503, 1.2835
Dipole moment mu (Debye): 2.2978
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 914.3423
Zero-point vibrational energy (Hartree): 0.119509
Internal energy at 0 K (Hartree): -399.852229
Internal energy at 298.15 K (Hartree): -399.845134
Enthalpy at 298.15 K (Hartree): -399.84419
Free energy at 298.15 K (Hartree): -399.883694
Heat capacity at 298.15 K (cal/mol K): 26.302
Atomization energy at 0 K (kcal/mol): -1508.1796034511
Atomization energy at 298.15 K (kcal/mol): -1517.058855801
Atomization enthalpy at 298.15 K (kcal/mol): -1525.3564073081
Atomization free energy at 298.15 K (kcal/mol): -1407.288706431