Molecule SMILES: CC1C(C2CO2)N1C
Rotational constants A, B, C (GHz): 3.36101, 1.4664, 1.22578
Dipole moment mu (Debye): 1.6432
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1058.1974
Zero-point vibrational energy (Hartree): 0.163863
Internal energy at 0 K (Hartree): -365.00151
Internal energy at 298.15 K (Hartree): -364.992722
Enthalpy at 298.15 K (Hartree): -364.991778
Free energy at 298.15 K (Hartree): -365.035176
Heat capacity at 298.15 K (cal/mol K): 31.628
Atomization energy at 0 K (kcal/mol): -1737.8453874151
Atomization energy at 298.15 K (kcal/mol): -1749.2171055131
Atomization enthalpy at 298.15 K (kcal/mol): -1759.88664104
Atomization free energy at 298.15 K (kcal/mol): -1611.849737832