Molecule SMILES: Cc1[nH]c(c(n1)N)O
Rotational constants A, B, C (GHz): 3.75723, 1.75019, 1.21063
Dipole moment mu (Debye): 1.3549
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 961.5515
Zero-point vibrational energy (Hartree): 0.120093
Internal energy at 0 K (Hartree): -396.020784
Internal energy at 298.15 K (Hartree): -396.012782
Enthalpy at 298.15 K (Hartree): -396.011838
Free energy at 298.15 K (Hartree): -396.052865
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1453.074273107
Atomization energy at 298.15 K (kcal/mol): -1461.383747285
Atomization enthalpy at 298.15 K (kcal/mol): -1469.681298792
Atomization free energy at 298.15 K (kcal/mol): -1352.209731465