Molecule SMILES: CC1COC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 2.95772, 1.44914, 1.01458
Dipole moment mu (Debye): 4.7155
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1132.1195
Zero-point vibrational energy (Hartree): 0.124769
Internal energy at 0 K (Hartree): -475.064832
Internal energy at 298.15 K (Hartree): -475.056759
Enthalpy at 298.15 K (Hartree): -475.055815
Free energy at 298.15 K (Hartree): -475.097792
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1601.0659956671
Atomization energy at 298.15 K (kcal/mol): -1610.220096959
Atomization enthalpy at 298.15 K (kcal/mol): -1619.110016962
Atomization free energy at 298.15 K (kcal/mol): -1491.7300825251