Molecule SMILES: COC12CC1(C)NC2=N
Rotational constants A, B, C (GHz): 2.20304, 1.63366, 1.13655
Dipole moment mu (Debye): 2.0649
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1147.3866
Zero-point vibrational energy (Hartree): 0.157666
Internal energy at 0 K (Hartree): -419.159464
Internal energy at 298.15 K (Hartree): -419.150158
Enthalpy at 298.15 K (Hartree): -419.149214
Free energy at 298.15 K (Hartree): -419.19341
Heat capacity at 298.15 K (cal/mol K): 34.576
Atomization energy at 0 K (kcal/mol): -1784.5107217091
Atomization energy at 298.15 K (kcal/mol): -1795.557390145
Atomization enthalpy at 298.15 K (kcal/mol): -1806.226298163
Atomization free energy at 298.15 K (kcal/mol): -1655.9410302081