Molecule SMILES: OC1(C=O)C2C3CC2C13
Rotational constants A, B, C (GHz): 4.30027, 1.28478, 1.129
Dipole moment mu (Debye): 2.4541
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1074.1188
Zero-point vibrational energy (Hartree): 0.135536
Internal energy at 0 K (Hartree): -421.756825
Internal energy at 298.15 K (Hartree): -421.749556
Enthalpy at 298.15 K (Hartree): -421.748612
Free energy at 298.15 K (Hartree): -421.788422
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1693.068855211
Atomization energy at 298.15 K (kcal/mol): -1703.617281501
Atomization enthalpy at 298.15 K (kcal/mol): -1713.100197509
Atomization free energy at 298.15 K (kcal/mol): -1576.756297007