Molecule SMILES: CC1C(C)C2N=COC12
Rotational constants A, B, C (GHz): 2.34999, 1.81623, 1.39908
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1021.0088
Zero-point vibrational energy (Hartree): 0.172281
Internal energy at 0 K (Hartree): -403.158862
Internal energy at 298.15 K (Hartree): -403.150605
Enthalpy at 298.15 K (Hartree): -403.149661
Free energy at 298.15 K (Hartree): -403.191967
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1932.737132635
Atomization energy at 298.15 K (kcal/mol): -1945.331238265
Atomization enthalpy at 298.15 K (kcal/mol): -1956.593142288
Atomization free energy at 298.15 K (kcal/mol): -1797.262332098