Molecule SMILES: CC1=NC2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.57035, 1.41266, 1.24698
Dipole moment mu (Debye): 1.4503
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1035.1444
Zero-point vibrational energy (Hartree): 0.149968
Internal energy at 0 K (Hartree): -401.928823
Internal energy at 298.15 K (Hartree): -401.921899
Enthalpy at 298.15 K (Hartree): -401.920955
Free energy at 298.15 K (Hartree): -401.959982
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1788.7282096981
Atomization energy at 298.15 K (kcal/mol): -1800.3816793371
Atomization enthalpy at 298.15 K (kcal/mol): -1810.45759135
Atomization free energy at 298.15 K (kcal/mol): -1665.4032384191