Molecule SMILES: CC(C)(C)C(O)CC#C
Rotational constants A, B, C (GHz): 2.89478, 0.94124, 0.86425
Dipole moment mu (Debye): 1.6415
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1479.6769
Zero-point vibrational energy (Hartree): 0.201108
Internal energy at 0 K (Hartree): -388.263742
Internal energy at 298.15 K (Hartree): -388.252267
Enthalpy at 298.15 K (Hartree): -388.251323
Free energy at 298.15 K (Hartree): -388.299984
Heat capacity at 298.15 K (cal/mol K): 42.72
Atomization energy at 0 K (kcal/mol): -2146.811827985
Atomization energy at 298.15 K (kcal/mol): -2160.0528953941
Atomization enthalpy at 298.15 K (kcal/mol): -2173.093787432
Atomization free energy at 298.15 K (kcal/mol): -1993.5571874421