Molecule SMILES: CC(C)(CCCC#C)O
Rotational constants A, B, C (GHz): 3.82795, 0.63182, 0.61572
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1913.1832
Zero-point vibrational energy (Hartree): 0.20141
Internal energy at 0 K (Hartree): -388.269613
Internal energy at 298.15 K (Hartree): -388.258218
Enthalpy at 298.15 K (Hartree): -388.257274
Free energy at 298.15 K (Hartree): -388.306349
Heat capacity at 298.15 K (cal/mol K): 42.03
Atomization energy at 0 K (kcal/mol): -2150.495933324
Atomization energy at 298.15 K (kcal/mol): -2163.787201453
Atomization enthalpy at 298.15 K (kcal/mol): -2176.828093491
Atomization free energy at 298.15 K (kcal/mol): -1997.551282227