Molecule SMILES: CC1(C)OCC2CC12O
Rotational constants A, B, C (GHz): 2.08011, 1.8497, 1.46197
Dipole moment mu (Debye): 1.2678
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1037.6253
Zero-point vibrational energy (Hartree): 0.181185
Internal energy at 0 K (Hartree): -424.225282
Internal energy at 298.15 K (Hartree): -424.216218
Enthalpy at 298.15 K (Hartree): -424.215273
Free energy at 298.15 K (Hartree): -424.258007
Heat capacity at 298.15 K (cal/mol K): 35.989
Atomization energy at 0 K (kcal/mol): -1986.3445989961
Atomization energy at 298.15 K (kcal/mol): -1999.3208576071
Atomization enthalpy at 298.15 K (kcal/mol): -2011.175130126
Atomization free energy at 298.15 K (kcal/mol): -1843.9979474001