Molecule SMILES: CC1C2C3OC3C12CO
Rotational constants A, B, C (GHz): 2.41056, 1.44, 1.19487
Dipole moment mu (Debye): 1.723
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1125.5527
Zero-point vibrational energy (Hartree): 0.157556
Internal energy at 0 K (Hartree): -422.934073
Internal energy at 298.15 K (Hartree): -422.925269
Enthalpy at 298.15 K (Hartree): -422.924325
Free energy at 298.15 K (Hartree): -422.967675
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1803.9509505291
Atomization energy at 298.15 K (kcal/mol): -1815.313255992
Atomization enthalpy at 298.15 K (kcal/mol): -1825.9821640101
Atomization free energy at 298.15 K (kcal/mol): -1675.525586098