Molecule SMILES: CCC1(O)CC(C)C=C1
Rotational constants A, B, C (GHz): 3.33178, 0.98946, 0.97062
Dipole moment mu (Debye): 1.1741
Isotropic polarizability alpha (Bohr^3): 87.75
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1402.3828
Zero-point vibrational energy (Hartree): 0.204577
Internal energy at 0 K (Hartree): -388.311927
Internal energy at 298.15 K (Hartree): -388.301912
Enthalpy at 298.15 K (Hartree): -388.300968
Free energy at 298.15 K (Hartree): -388.346539
Heat capacity at 298.15 K (cal/mol K): 38.223
Atomization energy at 0 K (kcal/mol): -2177.0483491501
Atomization energy at 298.15 K (kcal/mol): -2191.205579699
Atomization enthalpy at 298.15 K (kcal/mol): -2204.246471737
Atomization free energy at 298.15 K (kcal/mol): -2022.770868937