Molecule SMILES: Cc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.73929, 3.47163, 1.82073
Dipole moment mu (Debye): 3.3047
Isotropic polarizability alpha (Bohr^3): 52.42
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 648.674
Zero-point vibrational energy (Hartree): 0.091261
Internal energy at 0 K (Hartree): -356.699649
Internal energy at 298.15 K (Hartree): -356.693192
Enthalpy at 298.15 K (Hartree): -356.692248
Free energy at 298.15 K (Hartree): -356.730236
Heat capacity at 298.15 K (cal/mol K): 22.826
Atomization energy at 0 K (kcal/mol): -1155.7498412541
Atomization energy at 298.15 K (kcal/mol): -1162.362531096
Atomization enthalpy at 298.15 K (kcal/mol): -1168.881722097
Atomization free energy at 298.15 K (kcal/mol): -1076.445881343