Molecule SMILES: CC1OC2CCC12CO
Rotational constants A, B, C (GHz): 2.14975, 1.55347, 1.21981
Dipole moment mu (Debye): 2.3896
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1141.7689
Zero-point vibrational energy (Hartree): 0.181693
Internal energy at 0 K (Hartree): -424.192044
Internal energy at 298.15 K (Hartree): -424.182845
Enthalpy at 298.15 K (Hartree): -424.1819
Free energy at 298.15 K (Hartree): -424.226134
Heat capacity at 298.15 K (cal/mol K): 34.617
Atomization energy at 0 K (kcal/mol): -1965.4874548541
Atomization energy at 298.15 K (kcal/mol): -1978.3789997501
Atomization enthalpy at 298.15 K (kcal/mol): -1990.233272269
Atomization free energy at 298.15 K (kcal/mol): -1823.9973530431