Molecule SMILES: CC1CC2C1COC2=N
Rotational constants A, B, C (GHz): 2.58715, 1.55375, 1.31406
Dipole moment mu (Debye): 3.1693
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1068.7135
Zero-point vibrational energy (Hartree): 0.173161
Internal energy at 0 K (Hartree): -403.163858
Internal energy at 298.15 K (Hartree): -403.155862
Enthalpy at 298.15 K (Hartree): -403.154917
Free energy at 298.15 K (Hartree): -403.196685
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -1935.8721675991
Atomization energy at 298.15 K (kcal/mol): -1948.6300530781
Atomization enthalpy at 298.15 K (kcal/mol): -1959.891329592
Atomization free energy at 298.15 K (kcal/mol): -1800.2229195601