Molecule SMILES: O=CC1OCC(O1)C#C
Rotational constants A, B, C (GHz): 3.94814, 1.0143, 0.93435
Dipole moment mu (Debye): 3.6147
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1237.7885
Zero-point vibrational energy (Hartree): 0.11016
Internal energy at 0 K (Hartree): -457.720469
Internal energy at 298.15 K (Hartree): -457.711875
Enthalpy at 298.15 K (Hartree): -457.710931
Free energy at 298.15 K (Hartree): -457.755155
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1533.9219051581
Atomization energy at 298.15 K (kcal/mol): -1541.8611490261
Atomization enthalpy at 298.15 K (kcal/mol): -1550.1580730241
Atomization free energy at 298.15 K (kcal/mol): -1432.662660355