Molecule SMILES: CC1=NOC(OC=N)=C1
Rotational constants A, B, C (GHz): 7.28997, 0.84331, 0.76086
Dipole moment mu (Debye): 1.252
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1440.1616
Zero-point vibrational energy (Hartree): 0.111648
Internal energy at 0 K (Hartree): -453.940109
Internal energy at 298.15 K (Hartree): -453.931633
Enthalpy at 298.15 K (Hartree): -453.930689
Free energy at 298.15 K (Hartree): -453.974517
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1510.8728720791
Atomization energy at 298.15 K (kcal/mol): -1518.8855345
Atomization enthalpy at 298.15 K (kcal/mol): -1527.182458498
Atomization free energy at 298.15 K (kcal/mol): -1409.078989608