Molecule SMILES: N#CC12CC1CCOC2
Rotational constants A, B, C (GHz): 3.10463, 1.3235, 1.14236
Dipole moment mu (Debye): 3.835
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1107.9131
Zero-point vibrational energy (Hartree): 0.150187
Internal energy at 0 K (Hartree): -401.958058
Internal energy at 298.15 K (Hartree): -401.950359
Enthalpy at 298.15 K (Hartree): -401.949414
Free energy at 298.15 K (Hartree): -401.990234
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1807.073435313
Atomization energy at 298.15 K (kcal/mol): -1818.2405854771
Atomization enthalpy at 298.15 K (kcal/mol): -1828.315869981
Atomization free energy at 298.15 K (kcal/mol): -1684.386640687