Molecule SMILES: OCC1C2OC2C1C#C
Rotational constants A, B, C (GHz): 2.18345, 1.69428, 1.14273
Dipole moment mu (Debye): 2.0702
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1080.6385
Zero-point vibrational energy (Hartree): 0.134422
Internal energy at 0 K (Hartree): -421.740808
Internal energy at 298.15 K (Hartree): -421.732353
Enthalpy at 298.15 K (Hartree): -421.731409
Free energy at 298.15 K (Hartree): -421.773858
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1683.0180435581
Atomization energy at 298.15 K (kcal/mol): -1692.822244174
Atomization enthalpy at 298.15 K (kcal/mol): -1702.305160182
Atomization free energy at 298.15 K (kcal/mol): -1567.6172559311