Molecule SMILES: COC1(CCC1=O)C#C
Rotational constants A, B, C (GHz): 1.95718, 1.6046, 1.31146
Dipole moment mu (Debye): 1.8944
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1088.5028
Zero-point vibrational energy (Hartree): 0.13236
Internal energy at 0 K (Hartree): -421.781438
Internal energy at 298.15 K (Hartree): -421.772016
Enthalpy at 298.15 K (Hartree): -421.771072
Free energy at 298.15 K (Hartree): -421.815794
Heat capacity at 298.15 K (cal/mol K): 34.03
Atomization energy at 0 K (kcal/mol): -1708.5137342281
Atomization energy at 298.15 K (kcal/mol): -1717.7111336411
Atomization enthalpy at 298.15 K (kcal/mol): -1727.194049649
Atomization free energy at 298.15 K (kcal/mol): -1593.9324733551