Molecule SMILES: CC1CN1C1=NOC=C1
Rotational constants A, B, C (GHz): 3.73946, 1.2359, 1.03118
Dipole moment mu (Debye): 3.1107
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1159.7964
Zero-point vibrational energy (Hartree): 0.136502
Internal energy at 0 K (Hartree): -417.972806
Internal energy at 298.15 K (Hartree): -417.964947
Enthalpy at 298.15 K (Hartree): -417.964003
Free energy at 298.15 K (Hartree): -418.005639
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1667.723766701
Atomization energy at 298.15 K (kcal/mol): -1677.901335172
Atomization enthalpy at 298.15 K (kcal/mol): -1687.38425118
Atomization free energy at 298.15 K (kcal/mol): -1551.826619455