Molecule SMILES: COC=NC1C2CC1C2
Rotational constants A, B, C (GHz): 5.05568, 0.81052, 0.78328
Dipole moment mu (Debye): 2.8614
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1534.874
Zero-point vibrational energy (Hartree): 0.17084
Internal energy at 0 K (Hartree): -403.084608
Internal energy at 298.15 K (Hartree): -403.075828
Enthalpy at 298.15 K (Hartree): -403.074884
Free energy at 298.15 K (Hartree): -403.119385
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1886.142079349
Atomization energy at 298.15 K (kcal/mol): -1898.4079977721
Atomization enthalpy at 298.15 K (kcal/mol): -1909.669901795
Atomization free energy at 298.15 K (kcal/mol): -1751.71647386