Molecule SMILES: CC1OC11C2CN2C1C
Rotational constants A, B, C (GHz): 2.62595, 1.40255, 1.19096
Dipole moment mu (Debye): 2.4895
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1149.4668
Zero-point vibrational energy (Hartree): 0.169408
Internal energy at 0 K (Hartree): -403.086946
Internal energy at 298.15 K (Hartree): -403.078103
Enthalpy at 298.15 K (Hartree): -403.077159
Free energy at 298.15 K (Hartree): -403.120192
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1887.6091953911
Atomization energy at 298.15 K (kcal/mol): -1899.835580747
Atomization enthalpy at 298.15 K (kcal/mol): -1911.09748477
Atomization free energy at 298.15 K (kcal/mol): -1752.222873623