Molecule SMILES: CCC1(O)CC1C1CC1
Rotational constants A, B, C (GHz): 3.00601, 0.92142, 0.85587
Dipole moment mu (Debye): 1.3178
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1511.2243
Zero-point vibrational energy (Hartree): 0.204117
Internal energy at 0 K (Hartree): -388.264956
Internal energy at 298.15 K (Hartree): -388.254878
Enthalpy at 298.15 K (Hartree): -388.253934
Free energy at 298.15 K (Hartree): -388.300162
Heat capacity at 298.15 K (cal/mol K): 38.252
Atomization energy at 0 K (kcal/mol): -2147.573623911
Atomization energy at 298.15 K (kcal/mol): -2161.691321393
Atomization enthalpy at 298.15 K (kcal/mol): -2174.732213431
Atomization free energy at 298.15 K (kcal/mol): -1993.668884044