Molecule SMILES: CNc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 6.45564, 1.30306, 1.10156
Dipole moment mu (Debye): 3.6378
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1037.3392
Zero-point vibrational energy (Hartree): 0.120237
Internal energy at 0 K (Hartree): -396.013551
Internal energy at 298.15 K (Hartree): -396.005634
Enthalpy at 298.15 K (Hartree): -396.00469
Free energy at 298.15 K (Hartree): -396.04575
Heat capacity at 298.15 K (cal/mol K): 29.007
Atomization energy at 0 K (kcal/mol): -1448.53550051
Atomization energy at 298.15 K (kcal/mol): -1456.898312953
Atomization enthalpy at 298.15 K (kcal/mol): -1465.19586446
Atomization free energy at 298.15 K (kcal/mol): -1347.74500493