Molecule SMILES: CCC(CC)(CC#C)O
Rotational constants A, B, C (GHz): 2.39757, 1.10738, 0.93113
Dipole moment mu (Debye): 1.4825
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1400.1166
Zero-point vibrational energy (Hartree): 0.201574
Internal energy at 0 K (Hartree): -388.266112
Internal energy at 298.15 K (Hartree): -388.254759
Enthalpy at 298.15 K (Hartree): -388.253814
Free energy at 298.15 K (Hartree): -388.302338
Heat capacity at 298.15 K (cal/mol K): 42.079
Atomization energy at 0 K (kcal/mol): -2148.2990243151
Atomization energy at 298.15 K (kcal/mol): -2161.616647822
Atomization enthalpy at 298.15 K (kcal/mol): -2174.656912351
Atomization free energy at 298.15 K (kcal/mol): -1995.034343628