Molecule SMILES: c1c(c[nH]c1O)N
Rotational constants A, B, C (GHz): 7.17716, 2.00712, 1.57227
Dipole moment mu (Debye): 1.1622
Isotropic polarizability alpha (Bohr^3): 55.95
HOMO energy (Hartree): -0.1633
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 733.6699
Zero-point vibrational energy (Hartree): 0.102791
Internal energy at 0 K (Hartree): -340.657508
Internal energy at 298.15 K (Hartree): -340.65047
Enthalpy at 298.15 K (Hartree): -340.649526
Free energy at 298.15 K (Hartree): -340.687921
Heat capacity at 298.15 K (cal/mol K): 26.127
Atomization energy at 0 K (kcal/mol): -1277.910155829
Atomization energy at 298.15 K (kcal/mol): -1285.047443195
Atomization enthalpy at 298.15 K (kcal/mol): -1292.159630201
Atomization free energy at 298.15 K (kcal/mol): -1192.119635385