Molecule SMILES: N=C1OCC2C3CC3C12
Rotational constants A, B, C (GHz): 2.8549, 1.77031, 1.41303
Dipole moment mu (Debye): 3.2003
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 959.4911
Zero-point vibrational energy (Hartree): 0.150636
Internal energy at 0 K (Hartree): -401.933099
Internal energy at 298.15 K (Hartree): -401.926163
Enthalpy at 298.15 K (Hartree): -401.925219
Free energy at 298.15 K (Hartree): -401.964486
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1791.4114381821
Atomization energy at 298.15 K (kcal/mol): -1803.057377713
Atomization enthalpy at 298.15 K (kcal/mol): -1813.133289726
Atomization free energy at 298.15 K (kcal/mol): -1668.229538955