Molecule SMILES: CC1(CC#C)OC1C=O
Rotational constants A, B, C (GHz): 4.55845, 0.89624, 0.84314
Dipole moment mu (Debye): 3.2108
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1364.0851
Zero-point vibrational energy (Hartree): 0.131453
Internal energy at 0 K (Hartree): -421.780763
Internal energy at 298.15 K (Hartree): -421.771177
Enthalpy at 298.15 K (Hartree): -421.770232
Free energy at 298.15 K (Hartree): -421.815432
Heat capacity at 298.15 K (cal/mol K): 34.419
Atomization energy at 0 K (kcal/mol): -1708.090165653
Atomization energy at 298.15 K (kcal/mol): -1717.1846535901
Atomization enthalpy at 298.15 K (kcal/mol): -1726.6669420891
Atomization free energy at 298.15 K (kcal/mol): -1593.705315097