Molecule SMILES: CC1C2(O)CCCC12O
Rotational constants A, B, C (GHz): 1.83607, 1.60223, 1.56934
Dipole moment mu (Debye): 2.3074
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1084.0181
Zero-point vibrational energy (Hartree): 0.181937
Internal energy at 0 K (Hartree): -424.223305
Internal energy at 298.15 K (Hartree): -424.213925
Enthalpy at 298.15 K (Hartree): -424.212981
Free energy at 298.15 K (Hartree): -424.25673
Heat capacity at 298.15 K (cal/mol K): 36.232
Atomization energy at 0 K (kcal/mol): -1985.1040137031
Atomization energy at 298.15 K (kcal/mol): -1997.8819794701
Atomization enthalpy at 298.15 K (kcal/mol): -2009.736879498
Atomization free energy at 298.15 K (kcal/mol): -1843.196618407