Molecule SMILES: CC1(O)C2CCC12CO
Rotational constants A, B, C (GHz): 2.16088, 1.58988, 1.20211
Dipole moment mu (Debye): 2.9031
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1139.6899
Zero-point vibrational energy (Hartree): 0.181348
Internal energy at 0 K (Hartree): -424.190274
Internal energy at 298.15 K (Hartree): -424.180823
Enthalpy at 298.15 K (Hartree): -424.179879
Free energy at 298.15 K (Hartree): -424.224006
Heat capacity at 298.15 K (cal/mol K): 36.459
Atomization energy at 0 K (kcal/mol): -1964.3767639241
Atomization energy at 298.15 K (kcal/mol): -1977.1101765521
Atomization enthalpy at 298.15 K (kcal/mol): -1988.96507658
Atomization free energy at 298.15 K (kcal/mol): -1822.662013891