Molecule SMILES: COC1C=CC2NC12C
Rotational constants A, B, C (GHz): 2.52233, 1.50833, 1.13111
Dipole moment mu (Debye): 2.0259
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1159.8082
Zero-point vibrational energy (Hartree): 0.170424
Internal energy at 0 K (Hartree): -403.114528
Internal energy at 298.15 K (Hartree): -403.105654
Enthalpy at 298.15 K (Hartree): -403.10471
Free energy at 298.15 K (Hartree): -403.148002
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1904.9171486291
Atomization energy at 298.15 K (kcal/mol): -1917.124081206
Atomization enthalpy at 298.15 K (kcal/mol): -1928.385985229
Atomization free energy at 298.15 K (kcal/mol): -1769.6738989131