Molecule SMILES: CC1=NON=C1C1CN1
Rotational constants A, B, C (GHz): 3.04458, 1.31671, 0.98877
Dipole moment mu (Debye): 3.1675
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1172.9052
Zero-point vibrational energy (Hartree): 0.124891
Internal energy at 0 K (Hartree): -434.007373
Internal energy at 298.15 K (Hartree): -433.999372
Enthalpy at 298.15 K (Hartree): -433.998428
Free energy at 298.15 K (Hartree): -434.040819
Heat capacity at 298.15 K (cal/mol K): 28.82
Atomization energy at 0 K (kcal/mol): -1540.81069896
Atomization energy at 298.15 K (kcal/mol): -1550.0099809
Atomization enthalpy at 298.15 K (kcal/mol): -1558.899900903
Atomization free energy at 298.15 K (kcal/mol): -1431.675588698