Molecule SMILES: OC(C=O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.32972, 1.39236, 1.04155
Dipole moment mu (Debye): 1.6394
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1168.9391
Zero-point vibrational energy (Hartree): 0.132812
Internal energy at 0 K (Hartree): -421.785855
Internal energy at 298.15 K (Hartree): -421.7767
Enthalpy at 298.15 K (Hartree): -421.775756
Free energy at 298.15 K (Hartree): -421.819888
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1711.2854414811
Atomization energy at 298.15 K (kcal/mol): -1720.650385797
Atomization enthalpy at 298.15 K (kcal/mol): -1730.133301805
Atomization free energy at 298.15 K (kcal/mol): -1596.501495201