Molecule SMILES: C1CC1C1CCN=CO1
Rotational constants A, B, C (GHz): 3.97461, 1.0704, 0.89544
Dipole moment mu (Debye): 2.4909
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1319.4903
Zero-point vibrational energy (Hartree): 0.172978
Internal energy at 0 K (Hartree): -403.152711
Internal energy at 298.15 K (Hartree): -403.144564
Enthalpy at 298.15 K (Hartree): -403.14362
Free energy at 298.15 K (Hartree): -403.185919
Heat capacity at 298.15 K (cal/mol K): 31.167
Atomization energy at 0 K (kcal/mol): -1928.8773247761
Atomization energy at 298.15 K (kcal/mol): -1941.5404563961
Atomization enthalpy at 298.15 K (kcal/mol): -1952.802360419
Atomization free energy at 298.15 K (kcal/mol): -1793.4671576661