Molecule SMILES: CCC1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.08781, 1.24502, 1.11134
Dipole moment mu (Debye): 1.5848
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1232.2271
Zero-point vibrational energy (Hartree): 0.208173
Internal energy at 0 K (Hartree): -388.291631
Internal energy at 298.15 K (Hartree): -388.283245
Enthalpy at 298.15 K (Hartree): -388.282301
Free energy at 298.15 K (Hartree): -388.324506
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -2164.3124264861
Atomization energy at 298.15 K (kcal/mol): -2179.4918691961
Atomization enthalpy at 298.15 K (kcal/mol): -2192.532761234
Atomization free energy at 298.15 K (kcal/mol): -2008.9449631401