Molecule SMILES: CC#CC1(O)CCC=C1
Rotational constants A, B, C (GHz): 2.76581, 1.01869, 0.92299
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1394.5973
Zero-point vibrational energy (Hartree): 0.1577
Internal energy at 0 K (Hartree): -385.875925
Internal energy at 298.15 K (Hartree): -385.866132
Enthalpy at 298.15 K (Hartree): -385.865188
Free energy at 298.15 K (Hartree): -385.912945
Heat capacity at 298.15 K (cal/mol K): 35
Atomization energy at 0 K (kcal/mol): -1904.13840996
Atomization energy at 298.15 K (kcal/mol): -1914.880736531
Atomization enthalpy at 298.15 K (kcal/mol): -1925.549644549
Atomization free energy at 298.15 K (kcal/mol): -1778.113894963