Molecule SMILES: OC12COCC1C2C#C
Rotational constants A, B, C (GHz): 2.32568, 1.64225, 1.30908
Dipole moment mu (Debye): 1.2653
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1027.7516
Zero-point vibrational energy (Hartree): 0.135011
Internal energy at 0 K (Hartree): -421.773719
Internal energy at 298.15 K (Hartree): -421.765423
Enthalpy at 298.15 K (Hartree): -421.764479
Free energy at 298.15 K (Hartree): -421.806254
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1703.6699922571
Atomization energy at 298.15 K (kcal/mol): -1713.573966804
Atomization enthalpy at 298.15 K (kcal/mol): -1723.056882812
Atomization free energy at 298.15 K (kcal/mol): -1587.946037495