Molecule SMILES: COCC1=CCC(C)C1
Rotational constants A, B, C (GHz): 5.1533, 0.724, 0.65588
Dipole moment mu (Debye): 1.1058
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1795.6057
Zero-point vibrational energy (Hartree): 0.204975
Internal energy at 0 K (Hartree): -388.300599
Internal energy at 298.15 K (Hartree): -388.290575
Enthalpy at 298.15 K (Hartree): -388.289631
Free energy at 298.15 K (Hartree): -388.336133
Heat capacity at 298.15 K (cal/mol K): 36.493
Atomization energy at 0 K (kcal/mol): -2169.939927198
Atomization energy at 298.15 K (kcal/mol): -2184.0915101661
Atomization enthalpy at 298.15 K (kcal/mol): -2197.132402204
Atomization free energy at 298.15 K (kcal/mol): -2016.2410102831