Molecule SMILES: OC1C(=O)C2C3CC12C3
Rotational constants A, B, C (GHz): 2.86909, 1.60281, 1.28584
Dipole moment mu (Debye): 2.6141
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1001.6348
Zero-point vibrational energy (Hartree): 0.13561
Internal energy at 0 K (Hartree): -421.719351
Internal energy at 298.15 K (Hartree): -421.711826
Enthalpy at 298.15 K (Hartree): -421.710882
Free energy at 298.15 K (Hartree): -421.751371
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1669.5535829451
Atomization energy at 298.15 K (kcal/mol): -1679.941366931
Atomization enthalpy at 298.15 K (kcal/mol): -1689.4242829391
Atomization free energy at 298.15 K (kcal/mol): -1553.506461048