Molecule SMILES: Cn1cc(nn1)O
Rotational constants A, B, C (GHz): 8.03971, 2.09599, 1.68027
Dipole moment mu (Debye): 3.0658
Isotropic polarizability alpha (Bohr^3): 52.77
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 696.8324
Zero-point vibrational energy (Hartree): 0.091379
Internal energy at 0 K (Hartree): -356.693135
Internal energy at 298.15 K (Hartree): -356.6869
Enthalpy at 298.15 K (Hartree): -356.685956
Free energy at 298.15 K (Hartree): -356.723234
Heat capacity at 298.15 K (cal/mol K): 22.267
Atomization energy at 0 K (kcal/mol): -1151.662247628
Atomization energy at 298.15 K (kcal/mol): -1158.414244468
Atomization enthalpy at 298.15 K (kcal/mol): -1164.933435469
Atomization free energy at 298.15 K (kcal/mol): -1072.052063325