Molecule SMILES: C1CC1C1COC=NC1
Rotational constants A, B, C (GHz): 3.87614, 1.05132, 0.88031
Dipole moment mu (Debye): 2.3568
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1328.6796
Zero-point vibrational energy (Hartree): 0.173163
Internal energy at 0 K (Hartree): -403.148545
Internal energy at 298.15 K (Hartree): -403.140362
Enthalpy at 298.15 K (Hartree): -403.139417
Free energy at 298.15 K (Hartree): -403.181762
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1926.2631222821
Atomization energy at 298.15 K (kcal/mol): -1938.903663578
Atomization enthalpy at 298.15 K (kcal/mol): -1950.164940092
Atomization free energy at 298.15 K (kcal/mol): -1790.8586027531