Molecule SMILES: CC1CC11CCN=CO1
Rotational constants A, B, C (GHz): 3.4748, 1.23465, 1.07692
Dipole moment mu (Debye): 2.3472
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1191.1489
Zero-point vibrational energy (Hartree): 0.172041
Internal energy at 0 K (Hartree): -403.155013
Internal energy at 298.15 K (Hartree): -403.146684
Enthalpy at 298.15 K (Hartree): -403.145739
Free energy at 298.15 K (Hartree): -403.187824
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1930.3218504941
Atomization energy at 298.15 K (kcal/mol): -1942.8707754761
Atomization enthalpy at 298.15 K (kcal/mol): -1954.13205199
Atomization free energy at 298.15 K (kcal/mol): -1794.6625623111