Molecule SMILES: CC1NC1COC(N)=O
Rotational constants A, B, C (GHz): 4.2946, 0.73214, 0.65677
Dipole moment mu (Debye): 2.7755
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1701.5022
Zero-point vibrational energy (Hartree): 0.158719
Internal energy at 0 K (Hartree): -456.363594
Internal energy at 298.15 K (Hartree): -456.353683
Enthalpy at 298.15 K (Hartree): -456.352739
Free energy at 298.15 K (Hartree): -456.400193
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -1775.928281116
Atomization energy at 298.15 K (kcal/mol): -1786.594679098
Atomization enthalpy at 298.15 K (kcal/mol): -1797.263587116
Atomization free energy at 298.15 K (kcal/mol): -1648.76734732