Molecule SMILES: CCC1OC1CC(N)=O
Rotational constants A, B, C (GHz): 4.01271, 0.76686, 0.73954
Dipole moment mu (Debye): 3.5729
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1609.6589
Zero-point vibrational energy (Hartree): 0.169606
Internal energy at 0 K (Hartree): -440.309039
Internal energy at 298.15 K (Hartree): -440.299009
Enthalpy at 298.15 K (Hartree): -440.298065
Free energy at 298.15 K (Hartree): -440.345413
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -1890.2986989651
Atomization energy at 298.15 K (kcal/mol): -1901.7796036291
Atomization enthalpy at 298.15 K (kcal/mol): -1913.041507652
Atomization free energy at 298.15 K (kcal/mol): -1756.6192016771