Molecule SMILES: OC1(C=O)C2CCC12
Rotational constants A, B, C (GHz): 4.9747, 1.52481, 1.4248
Dipole moment mu (Debye): 2.584
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 901.1187
Zero-point vibrational energy (Hartree): 0.13013
Internal energy at 0 K (Hartree): -383.720313
Internal energy at 298.15 K (Hartree): -383.713095
Enthalpy at 298.15 K (Hartree): -383.712151
Free energy at 298.15 K (Hartree): -383.751608
Heat capacity at 298.15 K (cal/mol K): 27.604
Atomization energy at 0 K (kcal/mol): -1574.005297551
Atomization energy at 298.15 K (kcal/mol): -1583.6965465471
Atomization enthalpy at 298.15 K (kcal/mol): -1592.587094059
Atomization free energy at 298.15 K (kcal/mol): -1466.630350034