Molecule SMILES: CC12C3CC1C3OC2=N
Rotational constants A, B, C (GHz): 2.86961, 1.93828, 1.35203
Dipole moment mu (Debye): 2.7026
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 959.5357
Zero-point vibrational energy (Hartree): 0.149457
Internal energy at 0 K (Hartree): -401.925981
Internal energy at 298.15 K (Hartree): -401.918869
Enthalpy at 298.15 K (Hartree): -401.917925
Free energy at 298.15 K (Hartree): -401.957199
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1786.94482912
Atomization energy at 298.15 K (kcal/mol): -1798.4803270671
Atomization enthalpy at 298.15 K (kcal/mol): -1808.55623908
Atomization free energy at 298.15 K (kcal/mol): -1663.6568808721