Molecule SMILES: CC1CC1OCC(N)=O
Rotational constants A, B, C (GHz): 3.71443, 0.8026, 0.70681
Dipole moment mu (Debye): 3.5306
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1612.8052
Zero-point vibrational energy (Hartree): 0.16905
Internal energy at 0 K (Hartree): -440.298486
Internal energy at 298.15 K (Hartree): -440.288301
Enthalpy at 298.15 K (Hartree): -440.287357
Free energy at 298.15 K (Hartree): -440.334954
Heat capacity at 298.15 K (cal/mol K): 36.405
Atomization energy at 0 K (kcal/mol): -1883.6765964881
Atomization energy at 298.15 K (kcal/mol): -1895.060237257
Atomization enthalpy at 298.15 K (kcal/mol): -1906.32214128
Atomization free energy at 298.15 K (kcal/mol): -1750.056085046