Molecule SMILES: OC1CC2(O)CC12C#C
Rotational constants A, B, C (GHz): 1.95681, 1.73925, 1.12008
Dipole moment mu (Debye): 0.8757
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1112.3606
Zero-point vibrational energy (Hartree): 0.133083
Internal energy at 0 K (Hartree): -421.756308
Internal energy at 298.15 K (Hartree): -421.747203
Enthalpy at 298.15 K (Hartree): -421.746259
Free energy at 298.15 K (Hartree): -421.789729
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -1692.744433058
Atomization energy at 298.15 K (kcal/mol): -1702.140752824
Atomization enthalpy at 298.15 K (kcal/mol): -1711.623668832
Atomization free energy at 298.15 K (kcal/mol): -1577.57645127