Molecule SMILES: CC1NC(C#N)C1=NO
Rotational constants A, B, C (GHz): 2.02108, 1.49946, 1.00117
Dipole moment mu (Debye): 4.5968
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1194.0464
Zero-point vibrational energy (Hartree): 0.123099
Internal energy at 0 K (Hartree): -434.006831
Internal energy at 298.15 K (Hartree): -433.997806
Enthalpy at 298.15 K (Hartree): -433.996862
Free energy at 298.15 K (Hartree): -434.040981
Heat capacity at 298.15 K (cal/mol K): 32.469
Atomization energy at 0 K (kcal/mol): -1540.470589082
Atomization energy at 298.15 K (kcal/mol): -1549.0273018061
Atomization enthalpy at 298.15 K (kcal/mol): -1557.917221809
Atomization free energy at 298.15 K (kcal/mol): -1431.777245156