Molecule SMILES: CC12OC=NC3C1CC23
Rotational constants A, B, C (GHz): 2.76628, 2.16501, 1.43123
Dipole moment mu (Debye): 2.1353
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 919.8031
Zero-point vibrational energy (Hartree): 0.150075
Internal energy at 0 K (Hartree): -401.921295
Internal energy at 298.15 K (Hartree): -401.914505
Enthalpy at 298.15 K (Hartree): -401.913561
Free energy at 298.15 K (Hartree): -401.952042
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1784.004321946
Atomization energy at 298.15 K (kcal/mol): -1795.741877791
Atomization enthalpy at 298.15 K (kcal/mol): -1805.817789804
Atomization free energy at 298.15 K (kcal/mol): -1660.420816959