Molecule SMILES: CC12CC(OC1)C2CO
Rotational constants A, B, C (GHz): 2.42996, 1.39036, 1.17663
Dipole moment mu (Debye): 1.649
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1163.3186
Zero-point vibrational energy (Hartree): 0.183045
Internal energy at 0 K (Hartree): -424.201979
Internal energy at 298.15 K (Hartree): -424.193262
Enthalpy at 298.15 K (Hartree): -424.192318
Free energy at 298.15 K (Hartree): -424.235273
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1971.7217567691
Atomization energy at 298.15 K (kcal/mol): -1984.915761003
Atomization enthalpy at 298.15 K (kcal/mol): -1996.770661031
Atomization free energy at 298.15 K (kcal/mol): -1829.732157794