Molecule SMILES: OC12CC1CC(=N)OC2
Rotational constants A, B, C (GHz): 3.48244, 1.32826, 1.13901
Dipole moment mu (Debye): 3.003
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1090.713
Zero-point vibrational energy (Hartree): 0.148644
Internal energy at 0 K (Hartree): -439.085732
Internal energy at 298.15 K (Hartree): -439.077784
Enthalpy at 298.15 K (Hartree): -439.076839
Free energy at 298.15 K (Hartree): -439.117997
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1750.5141666161
Atomization energy at 298.15 K (kcal/mol): -1761.5244395301
Atomization enthalpy at 298.15 K (kcal/mol): -1771.599724034
Atomization free energy at 298.15 K (kcal/mol): -1627.627196619