Molecule SMILES: CC(C)N1C2CC1C2=O
Rotational constants A, B, C (GHz): 2.58141, 1.30428, 1.22065
Dipole moment mu (Debye): 1.9924
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1165.2573
Zero-point vibrational energy (Hartree): 0.169505
Internal energy at 0 K (Hartree): -403.096857
Internal energy at 298.15 K (Hartree): -403.087961
Enthalpy at 298.15 K (Hartree): -403.087017
Free energy at 298.15 K (Hartree): -403.130544
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1893.82843709
Atomization energy at 298.15 K (kcal/mol): -1906.0215644691
Atomization enthalpy at 298.15 K (kcal/mol): -1917.283468492
Atomization free energy at 298.15 K (kcal/mol): -1758.718846791