Molecule SMILES: O=CC1=CNC2CC1C2
Rotational constants A, B, C (GHz): 3.37168, 1.36229, 1.13877
Dipole moment mu (Debye): 5.6913
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1090.045
Zero-point vibrational energy (Hartree): 0.150264
Internal energy at 0 K (Hartree): -401.961574
Internal energy at 298.15 K (Hartree): -401.954153
Enthalpy at 298.15 K (Hartree): -401.953209
Free energy at 298.15 K (Hartree): -401.993349
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1809.279756957
Atomization energy at 298.15 K (kcal/mol): -1820.621354623
Atomization enthalpy at 298.15 K (kcal/mol): -1830.697266636
Atomization free energy at 298.15 K (kcal/mol): -1686.341331222