Molecule SMILES: CC1NC1CC(N)=O
Rotational constants A, B, C (GHz): 4.58137, 1.13258, 1.05307
Dipole moment mu (Debye): 4.1365
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1160.7571
Zero-point vibrational energy (Hartree): 0.154232
Internal energy at 0 K (Hartree): -381.137593
Internal energy at 298.15 K (Hartree): -381.12893
Enthalpy at 298.15 K (Hartree): -381.127986
Free energy at 298.15 K (Hartree): -381.171354
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1674.634523318
Atomization energy at 298.15 K (kcal/mol): -1685.1954997881
Atomization enthalpy at 298.15 K (kcal/mol): -1695.27203931
Atomization free energy at 298.15 K (kcal/mol): -1555.0758610571