Molecule SMILES: N#CC1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.66694, 1.45886, 1.43651
Dipole moment mu (Debye): 3.1898
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 937.32
Zero-point vibrational energy (Hartree): 0.127634
Internal energy at 0 K (Hartree): -400.760168
Internal energy at 298.15 K (Hartree): -400.75381
Enthalpy at 298.15 K (Hartree): -400.752866
Free energy at 298.15 K (Hartree): -400.790934
Heat capacity at 298.15 K (cal/mol K): 25.853
Atomization energy at 0 K (kcal/mol): -1683.2382992171
Atomization energy at 298.15 K (kcal/mol): -1693.469833462
Atomization enthalpy at 298.15 K (kcal/mol): -1702.359753465
Atomization free energy at 298.15 K (kcal/mol): -1573.037678673