Molecule SMILES: CC1CC2CC2N=CO1
Rotational constants A, B, C (GHz): 2.8539, 1.47438, 1.06541
Dipole moment mu (Debye): 2.3528
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1162.9662
Zero-point vibrational energy (Hartree): 0.172455
Internal energy at 0 K (Hartree): -403.146511
Internal energy at 298.15 K (Hartree): -403.138361
Enthalpy at 298.15 K (Hartree): -403.137416
Free energy at 298.15 K (Hartree): -403.179155
Heat capacity at 298.15 K (cal/mol K): 31.936
Atomization energy at 0 K (kcal/mol): -1924.986768976
Atomization energy at 298.15 K (kcal/mol): -1937.648018069
Atomization enthalpy at 298.15 K (kcal/mol): -1948.909294583
Atomization free energy at 298.15 K (kcal/mol): -1789.2226867901