Molecule SMILES: CC1(O)CCC2CC12O
Rotational constants A, B, C (GHz): 2.09363, 1.84162, 1.42617
Dipole moment mu (Debye): 2.2014
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1041.7189
Zero-point vibrational energy (Hartree): 0.182072
Internal energy at 0 K (Hartree): -424.232487
Internal energy at 298.15 K (Hartree): -424.223612
Enthalpy at 298.15 K (Hartree): -424.222668
Free energy at 298.15 K (Hartree): -424.26499
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -1990.8658013411
Atomization energy at 298.15 K (kcal/mol): -2003.960659153
Atomization enthalpy at 298.15 K (kcal/mol): -2015.815559181
Atomization free energy at 298.15 K (kcal/mol): -1848.3798427471