Molecule SMILES: O=C1CC2C3CC12CO3
Rotational constants A, B, C (GHz): 3.48174, 1.45536, 1.41945
Dipole moment mu (Debye): 1.8009
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 962.1539
Zero-point vibrational energy (Hartree): 0.137282
Internal energy at 0 K (Hartree): -421.743975
Internal energy at 298.15 K (Hartree): -421.737306
Enthalpy at 298.15 K (Hartree): -421.736362
Free energy at 298.15 K (Hartree): -421.774921
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1685.005364561
Atomization energy at 298.15 K (kcal/mol): -1695.930296251
Atomization enthalpy at 298.15 K (kcal/mol): -1705.413212259
Atomization free energy at 298.15 K (kcal/mol): -1568.284297998