Molecule SMILES: N#CC12OC1CC1CC21
Rotational constants A, B, C (GHz): 3.34391, 1.43998, 1.24231
Dipole moment mu (Debye): 4.4496
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1017.5414
Zero-point vibrational energy (Hartree): 0.125662
Internal energy at 0 K (Hartree): -400.737043
Internal energy at 298.15 K (Hartree): -400.730024
Enthalpy at 298.15 K (Hartree): -400.72908
Free energy at 298.15 K (Hartree): -400.768379
Heat capacity at 298.15 K (cal/mol K): 27.891
Atomization energy at 0 K (kcal/mol): -1668.7271535921
Atomization energy at 298.15 K (kcal/mol): -1678.543904388
Atomization enthalpy at 298.15 K (kcal/mol): -1687.433824391
Atomization free energy at 298.15 K (kcal/mol): -1558.884213178