Molecule SMILES: CC1OC=NC1C1CC1
Rotational constants A, B, C (GHz): 2.99437, 1.29073, 0.98363
Dipole moment mu (Debye): 1.7055
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1229.9948
Zero-point vibrational energy (Hartree): 0.171999
Internal energy at 0 K (Hartree): -403.153297
Internal energy at 298.15 K (Hartree): -403.144752
Enthalpy at 298.15 K (Hartree): -403.143808
Free energy at 298.15 K (Hartree): -403.187428
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1929.24504505
Atomization energy at 298.15 K (kcal/mol): -1941.658428088
Atomization enthalpy at 298.15 K (kcal/mol): -1952.920332111
Atomization free energy at 298.15 K (kcal/mol): -1794.414068747