Molecule SMILES: CCCC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.25926, 0.90938, 0.79048
Dipole moment mu (Debye): 1.7341
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 1565.8984
Zero-point vibrational energy (Hartree): 0.204601
Internal energy at 0 K (Hartree): -388.261873
Internal energy at 298.15 K (Hartree): -388.251943
Enthalpy at 298.15 K (Hartree): -388.250999
Free energy at 298.15 K (Hartree): -388.297605
Heat capacity at 298.15 K (cal/mol K): 36.908
Atomization energy at 0 K (kcal/mol): -2145.639013664
Atomization energy at 298.15 K (kcal/mol): -2159.8495824781
Atomization enthalpy at 298.15 K (kcal/mol): -2172.890474516
Atomization free energy at 298.15 K (kcal/mol): -1992.064343531