Molecule SMILES: CC1C(O)CC1OC=N
Rotational constants A, B, C (GHz): 2.54585, 1.11197, 1.03423
Dipole moment mu (Debye): 3.9625
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1288.2758
Zero-point vibrational energy (Hartree): 0.169754
Internal energy at 0 K (Hartree): -440.26934
Internal energy at 298.15 K (Hartree): -440.25979
Enthalpy at 298.15 K (Hartree): -440.258846
Free energy at 298.15 K (Hartree): -440.304348
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -1865.3872191741
Atomization energy at 298.15 K (kcal/mol): -1877.169328158
Atomization enthalpy at 298.15 K (kcal/mol): -1888.431232181
Atomization free energy at 298.15 K (kcal/mol): -1730.850544592