Molecule SMILES: CCN1C2CC2C1C=O
Rotational constants A, B, C (GHz): 1.88998, 1.72321, 1.04518
Dipole moment mu (Debye): 2.8763
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1198.9345
Zero-point vibrational energy (Hartree): 0.169635
Internal energy at 0 K (Hartree): -403.102317
Internal energy at 298.15 K (Hartree): -403.093299
Enthalpy at 298.15 K (Hartree): -403.092355
Free energy at 298.15 K (Hartree): -403.136472
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1897.2546362301
Atomization energy at 298.15 K (kcal/mol): -1909.3712075111
Atomization enthalpy at 298.15 K (kcal/mol): -1920.633111534
Atomization free energy at 298.15 K (kcal/mol): -1762.4387201431