Molecule SMILES: CC#CC12COC1CN2
Rotational constants A, B, C (GHz): 3.58396, 0.97371, 0.87074
Dipole moment mu (Debye): 1.2012
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1394.9567
Zero-point vibrational energy (Hartree): 0.146974
Internal energy at 0 K (Hartree): -401.872148
Internal energy at 298.15 K (Hartree): -401.863221
Enthalpy at 298.15 K (Hartree): -401.862276
Free energy at 298.15 K (Hartree): -401.90744
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1753.164137123
Atomization energy at 298.15 K (kcal/mol): -1763.5607062351
Atomization enthalpy at 298.15 K (kcal/mol): -1773.635990739
Atomization free energy at 298.15 K (kcal/mol): -1632.4326605411