Molecule SMILES: CCC12C3CC(C13)C2O
Rotational constants A, B, C (GHz): 2.54591, 1.54642, 1.2405
Dipole moment mu (Debye): 1.5897
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1114.3551
Zero-point vibrational energy (Hartree): 0.182898
Internal energy at 0 K (Hartree): -387.047246
Internal energy at 298.15 K (Hartree): -387.038746
Enthalpy at 298.15 K (Hartree): -387.037802
Free energy at 298.15 K (Hartree): -387.080123
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -2011.301259435
Atomization energy at 298.15 K (kcal/mol): -2024.6320606311
Atomization enthalpy at 298.15 K (kcal/mol): -2036.486960659
Atomization free energy at 298.15 K (kcal/mol): -1869.3060128791