Molecule SMILES: N#CC1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.55898, 1.55164, 1.3463
Dipole moment mu (Debye): 3.3826
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 944.5199
Zero-point vibrational energy (Hartree): 0.127061
Internal energy at 0 K (Hartree): -400.716994
Internal energy at 298.15 K (Hartree): -400.710627
Enthalpy at 298.15 K (Hartree): -400.709683
Free energy at 298.15 K (Hartree): -400.747754
Heat capacity at 298.15 K (cal/mol K): 25.881
Atomization energy at 0 K (kcal/mol): -1656.146225651
Atomization energy at 298.15 K (kcal/mol): -1666.372112315
Atomization enthalpy at 298.15 K (kcal/mol): -1675.262032318
Atomization free energy at 298.15 K (kcal/mol): -1545.941840053