Molecule SMILES: CCC1CC1O
Rotational constants A, B, C (GHz): 6.86289, 2.25726, 1.95048
Dipole moment mu (Debye): 1.2983
Isotropic polarizability alpha (Bohr^3): 56.83
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 686.1164
Zero-point vibrational energy (Hartree): 0.142271
Internal energy at 0 K (Hartree): -271.617434
Internal energy at 298.15 K (Hartree): -271.610415
Enthalpy at 298.15 K (Hartree): -271.609471
Free energy at 298.15 K (Hartree): -271.647992
Heat capacity at 298.15 K (cal/mol K): 25.546
Atomization energy at 0 K (kcal/mol): -1453.477133885
Atomization energy at 298.15 K (kcal/mol): -1463.292629663
Atomization enthalpy at 298.15 K (kcal/mol): -1472.184432193
Atomization free energy at 298.15 K (kcal/mol): -1350.779010945