Molecule SMILES: CC12C3OC1C1C3C21O
Rotational constants A, B, C (GHz): 2.67461, 1.97115, 1.4759
Dipole moment mu (Debye): 2.0317
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 918.5052
Zero-point vibrational energy (Hartree): 0.135447
Internal energy at 0 K (Hartree): -421.739138
Internal energy at 298.15 K (Hartree): -421.731887
Enthalpy at 298.15 K (Hartree): -421.730943
Free energy at 298.15 K (Hartree): -421.770329
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1681.9701035281
Atomization energy at 298.15 K (kcal/mol): -1692.52982498
Atomization enthalpy at 298.15 K (kcal/mol): -1702.012740988
Atomization free energy at 298.15 K (kcal/mol): -1565.40277667