Molecule SMILES: C1C2CC11OC=NC21
Rotational constants A, B, C (GHz): 4.50208, 2.33348, 2.06391
Dipole moment mu (Debye): 1.6134
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 691.9437
Zero-point vibrational energy (Hartree): 0.12164
Internal energy at 0 K (Hartree): -362.582174
Internal energy at 298.15 K (Hartree): -362.576849
Enthalpy at 298.15 K (Hartree): -362.575905
Free energy at 298.15 K (Hartree): -362.611239
Heat capacity at 298.15 K (cal/mol K): 22.469
Atomization energy at 0 K (kcal/mol): -1475.3935132191
Atomization energy at 298.15 K (kcal/mol): -1485.384084008
Atomization enthalpy at 298.15 K (kcal/mol): -1493.681635515
Atomization free energy at 298.15 K (kcal/mol): -1373.2526182711