Molecule SMILES: CC1CC11CN(C1)C=O
Rotational constants A, B, C (GHz): 4.38952, 0.86135, 0.81571
Dipole moment mu (Debye): 4.4279
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1466.8143
Zero-point vibrational energy (Hartree): 0.170284
Internal energy at 0 K (Hartree): -403.146208
Internal energy at 298.15 K (Hartree): -403.136968
Enthalpy at 298.15 K (Hartree): -403.136024
Free energy at 298.15 K (Hartree): -403.181411
Heat capacity at 298.15 K (cal/mol K): 33.458
Atomization energy at 0 K (kcal/mol): -1924.796633749
Atomization energy at 298.15 K (kcal/mol): -1936.7738980321
Atomization enthalpy at 298.15 K (kcal/mol): -1948.035802055
Atomization free energy at 298.15 K (kcal/mol): -1790.6383470941