Molecule SMILES: CC(C)C(C)(O)CC#C
Rotational constants A, B, C (GHz): 2.93141, 1.01668, 0.90695
Dipole moment mu (Debye): 1.5296
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1416.1828
Zero-point vibrational energy (Hartree): 0.201209
Internal energy at 0 K (Hartree): -388.265534
Internal energy at 298.15 K (Hartree): -388.254155
Enthalpy at 298.15 K (Hartree): -388.253211
Free energy at 298.15 K (Hartree): -388.301432
Heat capacity at 298.15 K (cal/mol K): 42.682
Atomization energy at 0 K (kcal/mol): -2147.9363241131
Atomization energy at 298.15 K (kcal/mol): -2161.2376323861
Atomization enthalpy at 298.15 K (kcal/mol): -2174.278524424
Atomization free energy at 298.15 K (kcal/mol): -1994.465820474