Molecule SMILES: CC1NC11COC1C
Rotational constants A, B, C (GHz): 3.29632, 1.58674, 1.39681
Dipole moment mu (Debye): 2.0237
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 995.4525
Zero-point vibrational energy (Hartree): 0.164518
Internal energy at 0 K (Hartree): -365.023229
Internal energy at 298.15 K (Hartree): -365.014799
Enthalpy at 298.15 K (Hartree): -365.013855
Free energy at 298.15 K (Hartree): -365.056014
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1751.474255386
Atomization energy at 298.15 K (kcal/mol): -1763.070621706
Atomization enthalpy at 298.15 K (kcal/mol): -1773.740157233
Atomization free energy at 298.15 K (kcal/mol): -1624.925770374