Molecule SMILES: OC1C2OC2C1CC#C
Rotational constants A, B, C (GHz): 3.42268, 1.17034, 1.00629
Dipole moment mu (Debye): 2.1299
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1182.07
Zero-point vibrational energy (Hartree): 0.13415
Internal energy at 0 K (Hartree): -421.744476
Internal energy at 298.15 K (Hartree): -421.73598
Enthalpy at 298.15 K (Hartree): -421.735035
Free energy at 298.15 K (Hartree): -421.778037
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1685.3197465701
Atomization energy at 298.15 K (kcal/mol): -1695.098219317
Atomization enthalpy at 298.15 K (kcal/mol): -1704.580507816
Atomization free energy at 298.15 K (kcal/mol): -1570.239616042