Molecule SMILES: N#CC1OC2C=CCC12
Rotational constants A, B, C (GHz): 2.66765, 1.66128, 1.36457
Dipole moment mu (Debye): 4.2148
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 971.5765
Zero-point vibrational energy (Hartree): 0.12621
Internal energy at 0 K (Hartree): -400.749992
Internal energy at 298.15 K (Hartree): -400.742818
Enthalpy at 298.15 K (Hartree): -400.741874
Free energy at 298.15 K (Hartree): -400.782083
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1676.852767633
Atomization energy at 298.15 K (kcal/mol): -1686.572254534
Atomization enthalpy at 298.15 K (kcal/mol): -1695.462174537
Atomization free energy at 298.15 K (kcal/mol): -1567.483596514