Molecule SMILES: CCC1CN1C(N)=O
Rotational constants A, B, C (GHz): 3.18841, 1.67466, 1.21761
Dipole moment mu (Debye): 3.2353
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1022.2296
Zero-point vibrational energy (Hartree): 0.153877
Internal energy at 0 K (Hartree): -381.140463
Internal energy at 298.15 K (Hartree): -381.131876
Enthalpy at 298.15 K (Hartree): -381.130932
Free energy at 298.15 K (Hartree): -381.173544
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1676.4354741481
Atomization energy at 298.15 K (kcal/mol): -1687.044141302
Atomization enthalpy at 298.15 K (kcal/mol): -1697.120680824
Atomization free energy at 298.15 K (kcal/mol): -1556.450105767