Molecule SMILES: COC1(CCC1O)C=O
Rotational constants A, B, C (GHz): 1.83288, 1.54293, 1.25519
Dipole moment mu (Debye): 3.0093
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1140.7602
Zero-point vibrational energy (Hartree): 0.156508
Internal energy at 0 K (Hartree): -460.145713
Internal energy at 298.15 K (Hartree): -460.136114
Enthalpy at 298.15 K (Hartree): -460.135169
Free energy at 298.15 K (Hartree): -460.180271
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1800.0811025261
Atomization energy at 298.15 K (kcal/mol): -1810.9439108251
Atomization enthalpy at 298.15 K (kcal/mol): -1821.6121913341
Atomization free energy at 298.15 K (kcal/mol): -1671.999613027