Molecule SMILES: CC#CC1COC1=O
Rotational constants A, B, C (GHz): 4.45864, 1.12497, 0.96424
Dipole moment mu (Debye): 4.0306
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1189.2123
Zero-point vibrational energy (Hartree): 0.106057
Internal energy at 0 K (Hartree): -382.539292
Internal energy at 298.15 K (Hartree): -382.531158
Enthalpy at 298.15 K (Hartree): -382.530214
Free energy at 298.15 K (Hartree): -382.573549
Heat capacity at 298.15 K (cal/mol K): 27.343
Atomization energy at 0 K (kcal/mol): -1460.755610776
Atomization energy at 298.15 K (kcal/mol): -1468.0949560401
Atomization enthalpy at 298.15 K (kcal/mol): -1475.799511542
Atomization free energy at 298.15 K (kcal/mol): -1368.6103066891