Molecule SMILES: CC1C2CC1N=COC2
Rotational constants A, B, C (GHz): 2.75449, 1.58117, 1.31816
Dipole moment mu (Debye): 2.4471
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1052.9782
Zero-point vibrational energy (Hartree): 0.173188
Internal energy at 0 K (Hartree): -403.146522
Internal energy at 298.15 K (Hartree): -403.138621
Enthalpy at 298.15 K (Hartree): -403.137677
Free energy at 298.15 K (Hartree): -403.178854
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1924.993671575
Atomization energy at 298.15 K (kcal/mol): -1937.8111704091
Atomization enthalpy at 298.15 K (kcal/mol): -1949.073074432
Atomization free energy at 298.15 K (kcal/mol): -1789.0338065811