Molecule SMILES: N#CC#CC1CC2OC12
Rotational constants A, B, C (GHz): 5.4061, 0.75345, 0.72056
Dipole moment mu (Debye): 6.3827
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1502.0405
Zero-point vibrational energy (Hartree): 0.100845
Internal energy at 0 K (Hartree): -399.491183
Internal energy at 298.15 K (Hartree): -399.483478
Enthalpy at 298.15 K (Hartree): -399.482534
Free energy at 298.15 K (Hartree): -399.524285
Heat capacity at 298.15 K (cal/mol K): 27.978
Atomization energy at 0 K (kcal/mol): -1514.790410766
Atomization energy at 298.15 K (kcal/mol): -1522.3995849001
Atomization enthalpy at 298.15 K (kcal/mol): -1530.103512893
Atomization free energy at 298.15 K (kcal/mol): -1419.4266130181