Molecule SMILES: O=C1C2OC2CC1C#C
Rotational constants A, B, C (GHz): 2.32424, 1.70554, 1.3197
Dipole moment mu (Debye): 3.054
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 994.1731
Zero-point vibrational energy (Hartree): 0.111693
Internal energy at 0 K (Hartree): -420.592737
Internal energy at 298.15 K (Hartree): -420.585016
Enthalpy at 298.15 K (Hartree): -420.584072
Free energy at 298.15 K (Hartree): -420.625231
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1590.4447783331
Atomization energy at 298.15 K (kcal/mol): -1598.932465067
Atomization enthalpy at 298.15 K (kcal/mol): -1607.229389065
Atomization free energy at 298.15 K (kcal/mol): -1488.066057474