Molecule SMILES: COCCC(C)C1CC1
Rotational constants A, B, C (GHz): 3.68597, 0.64086, 0.575
Dipole moment mu (Debye): 0.9448
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 2026.7587
Zero-point vibrational energy (Hartree): 0.227019
Internal energy at 0 K (Hartree): -389.47201
Internal energy at 298.15 K (Hartree): -389.460907
Enthalpy at 298.15 K (Hartree): -389.459962
Free energy at 298.15 K (Hartree): -389.509222
Heat capacity at 298.15 K (cal/mol K): 39.793
Atomization energy at 0 K (kcal/mol): -2277.1592524831
Atomization energy at 298.15 K (kcal/mol): -2292.4108587281
Atomization enthalpy at 298.15 K (kcal/mol): -2306.637115267
Atomization free energy at 298.15 K (kcal/mol): -2111.1423338981