Molecule SMILES: OC1CC1COC=N
Rotational constants A, B, C (GHz): 6.15125, 0.88223, 0.82637
Dipole moment mu (Debye): 3.3116
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1363.4885
Zero-point vibrational energy (Hartree): 0.140902
Internal energy at 0 K (Hartree): -400.968902
Internal energy at 298.15 K (Hartree): -400.960057
Enthalpy at 298.15 K (Hartree): -400.959113
Free energy at 298.15 K (Hartree): -401.004085
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1581.0503410941
Atomization energy at 298.15 K (kcal/mol): -1590.608558182
Atomization enthalpy at 298.15 K (kcal/mol): -1600.092101699
Atomization free energy at 298.15 K (kcal/mol): -1469.121560764