Molecule SMILES: CC1CN(C=O)C=N1
Rotational constants A, B, C (GHz): 5.7122, 1.30523, 1.13904
Dipole moment mu (Debye): 3.6389
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1036.6768
Zero-point vibrational energy (Hartree): 0.131605
Internal energy at 0 K (Hartree): -379.964518
Internal energy at 298.15 K (Hartree): -379.956862
Enthalpy at 298.15 K (Hartree): -379.955917
Free energy at 298.15 K (Hartree): -379.997335
Heat capacity at 298.15 K (cal/mol K): 27.168
Atomization energy at 0 K (kcal/mol): -1566.371023057
Atomization energy at 298.15 K (kcal/mol): -1575.786795602
Atomization enthalpy at 298.15 K (kcal/mol): -1584.676715605
Atomization free energy at 298.15 K (kcal/mol): -1459.590954072