Molecule SMILES: CC1N2C=NC3C2C13O
Rotational constants A, B, C (GHz): 2.49505, 2.03787, 1.51952
Dipole moment mu (Debye): 1.6688
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 912.3694
Zero-point vibrational energy (Hartree): 0.136545
Internal energy at 0 K (Hartree): -417.947806
Internal energy at 298.15 K (Hartree): -417.940371
Enthalpy at 298.15 K (Hartree): -417.939426
Free energy at 298.15 K (Hartree): -417.979166
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1652.036041701
Atomization energy at 298.15 K (kcal/mol): -1662.4796739881
Atomization enthalpy at 298.15 K (kcal/mol): -1671.961962487
Atomization free energy at 298.15 K (kcal/mol): -1535.214573698