Molecule SMILES: CCC1C(O)CC11CO1
Rotational constants A, B, C (GHz): 2.26434, 1.34456, 1.00508
Dipole moment mu (Debye): 1.1231
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1266.324
Zero-point vibrational energy (Hartree): 0.180786
Internal energy at 0 K (Hartree): -424.193193
Internal energy at 298.15 K (Hartree): -424.183671
Enthalpy at 298.15 K (Hartree): -424.182726
Free energy at 298.15 K (Hartree): -424.227747
Heat capacity at 298.15 K (cal/mol K): 35.7
Atomization energy at 0 K (kcal/mol): -1966.2084626951
Atomization energy at 298.15 K (kcal/mol): -1978.897322184
Atomization enthalpy at 298.15 K (kcal/mol): -1990.751594703
Atomization free energy at 298.15 K (kcal/mol): -1825.0095250601