Molecule SMILES: CC1(O)CC11COC1=N
Rotational constants A, B, C (GHz): 2.62366, 1.49432, 1.17459
Dipole moment mu (Debye): 2.6758
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1093.6189
Zero-point vibrational energy (Hartree): 0.146523
Internal energy at 0 K (Hartree): -439.071077
Internal energy at 298.15 K (Hartree): -439.062469
Enthalpy at 298.15 K (Hartree): -439.061525
Free energy at 298.15 K (Hartree): -439.103996
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1741.3180222211
Atomization energy at 298.15 K (kcal/mol): -1751.9141391951
Atomization enthalpy at 298.15 K (kcal/mol): -1761.990051208
Atomization free energy at 298.15 K (kcal/mol): -1618.84144311