Molecule SMILES: N#CC12COC1CC=C2
Rotational constants A, B, C (GHz): 2.6553, 1.61859, 1.29916
Dipole moment mu (Debye): 3.3106
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 999.7599
Zero-point vibrational energy (Hartree): 0.1259
Internal energy at 0 K (Hartree): -400.753741
Internal energy at 298.15 K (Hartree): -400.746464
Enthalpy at 298.15 K (Hartree): -400.74552
Free energy at 298.15 K (Hartree): -400.785557
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1679.205298874
Atomization energy at 298.15 K (kcal/mol): -1688.860152348
Atomization enthalpy at 298.15 K (kcal/mol): -1697.750072351
Atomization free energy at 298.15 K (kcal/mol): -1569.66356278