Molecule SMILES: C(c1c(c(no1)O)N)O
Rotational constants A, B, C (GHz): 3.03707, 1.29881, 0.94565
Dipole moment mu (Debye): 2.113
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1169.8678
Zero-point vibrational energy (Hartree): 0.112919
Internal energy at 0 K (Hartree): -491.064518
Internal energy at 298.15 K (Hartree): -491.055982
Enthalpy at 298.15 K (Hartree): -491.055038
Free energy at 298.15 K (Hartree): -491.09775
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1452.2647864971
Atomization energy at 298.15 K (kcal/mol): -1460.239170869
Atomization enthalpy at 298.15 K (kcal/mol): -1468.5360948671
Atomization free energy at 298.15 K (kcal/mol): -1349.47692977