Molecule SMILES: O=CC12CC1CC1CC21
Rotational constants A, B, C (GHz): 3.34146, 1.35539, 1.19994
Dipole moment mu (Debye): 2.9579
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1085.8786
Zero-point vibrational energy (Hartree): 0.160383
Internal energy at 0 K (Hartree): -385.886187
Internal energy at 298.15 K (Hartree): -385.87859
Enthalpy at 298.15 K (Hartree): -385.877646
Free energy at 298.15 K (Hartree): -385.918124
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1910.5779073181
Atomization energy at 298.15 K (kcal/mol): -1922.6982436531
Atomization enthalpy at 298.15 K (kcal/mol): -1933.367151671
Atomization free energy at 298.15 K (kcal/mol): -1781.363764074