Molecule SMILES: CC1=CC(O)C2CN2C1
Rotational constants A, B, C (GHz): 2.41518, 1.55359, 1.07746
Dipole moment mu (Debye): 1.8402
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1167.1034
Zero-point vibrational energy (Hartree): 0.171693
Internal energy at 0 K (Hartree): -403.13142
Internal energy at 298.15 K (Hartree): -403.122911
Enthalpy at 298.15 K (Hartree): -403.121967
Free energy at 298.15 K (Hartree): -403.164229
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1915.5170306571
Atomization energy at 298.15 K (kcal/mol): -1927.953004019
Atomization enthalpy at 298.15 K (kcal/mol): -1939.214908042
Atomization free energy at 298.15 K (kcal/mol): -1779.856487456