Molecule SMILES: C#CC1C2CC1C1OC21
Rotational constants A, B, C (GHz): 4.06376, 1.3157, 1.24129
Dipole moment mu (Debye): 1.8958
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1032.6922
Zero-point vibrational energy (Hartree): 0.136815
Internal energy at 0 K (Hartree): -384.603612
Internal energy at 298.15 K (Hartree): -384.59671
Enthalpy at 298.15 K (Hartree): -384.595766
Free energy at 298.15 K (Hartree): -384.634651
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1733.6021715571
Atomization energy at 298.15 K (kcal/mol): -1744.3815211591
Atomization enthalpy at 298.15 K (kcal/mol): -1753.864437167
Atomization free energy at 298.15 K (kcal/mol): -1617.1954870031