Molecule SMILES: CC12C3CC1OC=NC23
Rotational constants A, B, C (GHz): 2.62292, 1.76584, 1.71736
Dipole moment mu (Debye): 2.1959
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 923.8857
Zero-point vibrational energy (Hartree): 0.149986
Internal energy at 0 K (Hartree): -401.937479
Internal energy at 298.15 K (Hartree): -401.930375
Enthalpy at 298.15 K (Hartree): -401.92943
Free energy at 298.15 K (Hartree): -401.968608
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1794.1599276021
Atomization energy at 298.15 K (kcal/mol): -1805.7004456211
Atomization enthalpy at 298.15 K (kcal/mol): -1815.775730125
Atomization free energy at 298.15 K (kcal/mol): -1670.8161310531