Molecule SMILES: CC1(O)C2NC2C1(C)O
Rotational constants A, B, C (GHz): 1.89708, 1.86025, 1.51878
Dipole moment mu (Debye): 1.4077
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1027.5025
Zero-point vibrational energy (Hartree): 0.168753
Internal energy at 0 K (Hartree): -440.242471
Internal energy at 298.15 K (Hartree): -440.233268
Enthalpy at 298.15 K (Hartree): -440.232323
Free energy at 298.15 K (Hartree): -440.275274
Heat capacity at 298.15 K (cal/mol K): 36.616
Atomization energy at 0 K (kcal/mol): -1848.5266798531
Atomization energy at 298.15 K (kcal/mol): -1860.5265344601
Atomization enthalpy at 298.15 K (kcal/mol): -1871.787810974
Atomization free energy at 298.15 K (kcal/mol): -1712.606347926