Molecule SMILES: CC1CC11COC1=N
Rotational constants A, B, C (GHz): 3.6503, 1.6316, 1.37327
Dipole moment mu (Debye): 2.7398
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 953.8669
Zero-point vibrational energy (Hartree): 0.142272
Internal energy at 0 K (Hartree): -363.851389
Internal energy at 298.15 K (Hartree): -363.843703
Enthalpy at 298.15 K (Hartree): -363.842759
Free energy at 298.15 K (Hartree): -363.88332
Heat capacity at 298.15 K (cal/mol K): 28.744
Atomization energy at 0 K (kcal/mol): -1643.98572874
Atomization energy at 298.15 K (kcal/mol): -1654.2718562681
Atomization enthalpy at 298.15 K (kcal/mol): -1663.755399785
Atomization free energy at 298.15 K (kcal/mol): -1530.2723128141