Molecule SMILES: CC12C3C1C1C3C2C1=O
Rotational constants A, B, C (GHz): 3.06349, 1.73948, 1.43015
Dipole moment mu (Debye): 3.1743
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 944.295
Zero-point vibrational energy (Hartree): 0.136421
Internal energy at 0 K (Hartree): -384.635117
Internal energy at 298.15 K (Hartree): -384.628188
Enthalpy at 298.15 K (Hartree): -384.627244
Free energy at 298.15 K (Hartree): -384.666264
Heat capacity at 298.15 K (cal/mol K): 28.077
Atomization energy at 0 K (kcal/mol): -1753.371842602
Atomization energy at 298.15 K (kcal/mol): -1764.1342494611
Atomization enthalpy at 298.15 K (kcal/mol): -1773.617165469
Atomization free energy at 298.15 K (kcal/mol): -1637.0329290201