Molecule SMILES: CNc1c(n[nH]n1)OC
Rotational constants A, B, C (GHz): 2.83751, 1.2932, 0.90138
Dipole moment mu (Debye): 1.2907
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1275.7854
Zero-point vibrational energy (Hartree): 0.136583
Internal energy at 0 K (Hartree): -451.312319
Internal energy at 298.15 K (Hartree): -451.302798
Enthalpy at 298.15 K (Hartree): -451.301854
Free energy at 298.15 K (Hartree): -451.347348
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1583.220267216
Atomization energy at 298.15 K (kcal/mol): -1592.353660711
Atomization enthalpy at 298.15 K (kcal/mol): -1601.836576719
Atomization free energy at 298.15 K (kcal/mol): -1468.084915896