Molecule SMILES: COCCCC1CC1
Rotational constants A, B, C (GHz): 8.56212, 0.6373, 0.62198
Dipole moment mu (Debye): 0.9473
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1854.6887
Zero-point vibrational energy (Hartree): 0.19916
Internal energy at 0 K (Hartree): -350.18358
Internal energy at 298.15 K (Hartree): -350.17387
Enthalpy at 298.15 K (Hartree): -350.172926
Free energy at 298.15 K (Hartree): -350.219086
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -2000.357502475
Atomization energy at 298.15 K (kcal/mol): -2013.816943016
Atomization enthalpy at 298.15 K (kcal/mol): -2026.265466558
Atomization free energy at 298.15 K (kcal/mol): -1855.768133713