Molecule SMILES: CC1C2(C)NC(=N)C12O
Rotational constants A, B, C (GHz): 1.93091, 1.53177, 1.45669
Dipole moment mu (Debye): 2.5828
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1096.8782
Zero-point vibrational energy (Hartree): 0.15793
Internal energy at 0 K (Hartree): -419.180225
Internal energy at 298.15 K (Hartree): -419.170839
Enthalpy at 298.15 K (Hartree): -419.169895
Free energy at 298.15 K (Hartree): -419.213793
Heat capacity at 298.15 K (cal/mol K): 35.366
Atomization energy at 0 K (kcal/mol): -1797.538436058
Atomization energy at 298.15 K (kcal/mol): -1808.5349037741
Atomization enthalpy at 298.15 K (kcal/mol): -1819.203811792
Atomization free energy at 298.15 K (kcal/mol): -1668.7315461551