Molecule SMILES: CC(C)C1=CCCC1O
Rotational constants A, B, C (GHz): 2.46802, 1.24465, 1.04462
Dipole moment mu (Debye): 1.4358
Isotropic polarizability alpha (Bohr^3): 88.45
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1304.8095
Zero-point vibrational energy (Hartree): 0.20545
Internal energy at 0 K (Hartree): -388.312324
Internal energy at 298.15 K (Hartree): -388.302401
Enthalpy at 298.15 K (Hartree): -388.301456
Free energy at 298.15 K (Hartree): -388.346853
Heat capacity at 298.15 K (cal/mol K): 37.627
Atomization energy at 0 K (kcal/mol): -2177.2974702231
Atomization energy at 298.15 K (kcal/mol): -2191.5124316001
Atomization enthalpy at 298.15 K (kcal/mol): -2204.552696129
Atomization free energy at 298.15 K (kcal/mol): -2022.9679067631