Molecule SMILES: CCC1C2C(O)C2C1C
Rotational constants A, B, C (GHz): 2.08389, 1.40096, 1.20534
Dipole moment mu (Debye): 1.3323
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1226.9785
Zero-point vibrational energy (Hartree): 0.205331
Internal energy at 0 K (Hartree): -388.26155
Internal energy at 298.15 K (Hartree): -388.251867
Enthalpy at 298.15 K (Hartree): -388.250923
Free energy at 298.15 K (Hartree): -388.295633
Heat capacity at 298.15 K (cal/mol K): 37.199
Atomization energy at 0 K (kcal/mol): -2145.436328257
Atomization energy at 298.15 K (kcal/mol): -2159.8018917941
Atomization enthalpy at 298.15 K (kcal/mol): -2172.842783832
Atomization free energy at 298.15 K (kcal/mol): -1990.8268957831