Molecule SMILES: CN1CC1COC(N)=O
Rotational constants A, B, C (GHz): 3.26746, 0.99549, 0.87189
Dipole moment mu (Debye): 2.2744
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1368.7385
Zero-point vibrational energy (Hartree): 0.158346
Internal energy at 0 K (Hartree): -456.351969
Internal energy at 298.15 K (Hartree): -456.342192
Enthalpy at 298.15 K (Hartree): -456.341247
Free energy at 298.15 K (Hartree): -456.388215
Heat capacity at 298.15 K (cal/mol K): 35.002
Atomization energy at 0 K (kcal/mol): -1768.6334889911
Atomization energy at 298.15 K (kcal/mol): -1779.383973179
Atomization enthalpy at 298.15 K (kcal/mol): -1790.052253688
Atomization free energy at 298.15 K (kcal/mol): -1641.251044518