Molecule SMILES: COCC1C(C)C1C
Rotational constants A, B, C (GHz): 3.27722, 1.19025, 1.0639
Dipole moment mu (Debye): 0.94
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1252.7941
Zero-point vibrational energy (Hartree): 0.198524
Internal energy at 0 K (Hartree): -350.183655
Internal energy at 298.15 K (Hartree): -350.173663
Enthalpy at 298.15 K (Hartree): -350.172718
Free energy at 298.15 K (Hartree): -350.218775
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -2000.40456565
Atomization energy at 298.15 K (kcal/mol): -2013.687048653
Atomization enthalpy at 298.15 K (kcal/mol): -2026.134944686
Atomization free energy at 298.15 K (kcal/mol): -1855.572978414