Molecule SMILES: COC1(CO)CC1C#C
Rotational constants A, B, C (GHz): 2.86037, 1.18183, 0.95869
Dipole moment mu (Debye): 1.3884
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1260.1589
Zero-point vibrational energy (Hartree): 0.156091
Internal energy at 0 K (Hartree): -422.959061
Internal energy at 298.15 K (Hartree): -422.949059
Enthalpy at 298.15 K (Hartree): -422.948114
Free energy at 298.15 K (Hartree): -422.993779
Heat capacity at 298.15 K (cal/mol K): 36.763
Atomization energy at 0 K (kcal/mol): -1819.6311454211
Atomization energy at 298.15 K (kcal/mol): -1830.241695102
Atomization enthalpy at 298.15 K (kcal/mol): -1840.909975611
Atomization free energy at 298.15 K (kcal/mol): -1691.9060810341