Molecule SMILES: N#CC1=CCOC2CC12
Rotational constants A, B, C (GHz): 3.20127, 1.36598, 1.02311
Dipole moment mu (Debye): 3.5387
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1118.9326
Zero-point vibrational energy (Hartree): 0.125754
Internal energy at 0 K (Hartree): -400.749931
Internal energy at 298.15 K (Hartree): -400.742465
Enthalpy at 298.15 K (Hartree): -400.741521
Free energy at 298.15 K (Hartree): -400.782037
Heat capacity at 298.15 K (cal/mol K): 28.469
Atomization energy at 0 K (kcal/mol): -1676.814489584
Atomization energy at 298.15 K (kcal/mol): -1686.350743857
Atomization enthalpy at 298.15 K (kcal/mol): -1695.24066386
Atomization free energy at 298.15 K (kcal/mol): -1567.4547311