Molecule SMILES: CC1(CCC=C1)C1CO1
Rotational constants A, B, C (GHz): 3.38178, 1.14022, 1.10275
Dipole moment mu (Debye): 1.6679
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1217.9805
Zero-point vibrational energy (Hartree): 0.182835
Internal energy at 0 K (Hartree): -387.081055
Internal energy at 298.15 K (Hartree): -387.072396
Enthalpy at 298.15 K (Hartree): -387.071451
Free energy at 298.15 K (Hartree): -387.114496
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -2032.5167112161
Atomization energy at 298.15 K (kcal/mol): -2045.7477384811
Atomization enthalpy at 298.15 K (kcal/mol): -2057.602011
Atomization free energy at 298.15 K (kcal/mol): -1890.875379736