Molecule SMILES: CC1OC2C3NC2C13C
Rotational constants A, B, C (GHz): 2.66707, 1.85444, 1.34408
Dipole moment mu (Debye): 2.3284
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1009.389
Zero-point vibrational energy (Hartree): 0.171797
Internal energy at 0 K (Hartree): -403.090692
Internal energy at 298.15 K (Hartree): -403.082929
Enthalpy at 298.15 K (Hartree): -403.081985
Free energy at 298.15 K (Hartree): -403.122411
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1889.959844105
Atomization energy at 298.15 K (kcal/mol): -1902.863939181
Atomization enthalpy at 298.15 K (kcal/mol): -1914.125843204
Atomization free energy at 298.15 K (kcal/mol): -1753.615316094