Molecule SMILES: CC12CCC1OC=NC2
Rotational constants A, B, C (GHz): 2.47383, 1.79967, 1.36175
Dipole moment mu (Debye): 2.2664
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1022.0105
Zero-point vibrational energy (Hartree): 0.172709
Internal energy at 0 K (Hartree): -403.156273
Internal energy at 298.15 K (Hartree): -403.148308
Enthalpy at 298.15 K (Hartree): -403.147363
Free energy at 298.15 K (Hartree): -403.188615
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1931.1125118341
Atomization energy at 298.15 K (kcal/mol): -1943.8898500921
Atomization enthalpy at 298.15 K (kcal/mol): -1955.151126606
Atomization free energy at 298.15 K (kcal/mol): -1795.1589219301