Molecule SMILES: OC1(CC1)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.9637, 1.7238, 1.07824
Dipole moment mu (Debye): 2.3409
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1128.625
Zero-point vibrational energy (Hartree): 0.132372
Internal energy at 0 K (Hartree): -421.780946
Internal energy at 298.15 K (Hartree): -421.77178
Enthalpy at 298.15 K (Hartree): -421.770836
Free energy at 298.15 K (Hartree): -421.814892
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1708.2049998
Atomization energy at 298.15 K (kcal/mol): -1717.5630415171
Atomization enthalpy at 298.15 K (kcal/mol): -1727.045957525
Atomization free energy at 298.15 K (kcal/mol): -1593.3664602371