Molecule SMILES: Cc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.7584, 3.50681, 1.83473
Dipole moment mu (Debye): 0.8337
Isotropic polarizability alpha (Bohr^3): 51.65
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 645.063
Zero-point vibrational energy (Hartree): 0.091585
Internal energy at 0 K (Hartree): -356.705991
Internal energy at 298.15 K (Hartree): -356.699516
Enthalpy at 298.15 K (Hartree): -356.698572
Free energy at 298.15 K (Hartree): -356.736444
Heat capacity at 298.15 K (cal/mol K): 22.94
Atomization energy at 0 K (kcal/mol): -1159.729503332
Atomization energy at 298.15 K (kcal/mol): -1166.330898012
Atomization enthalpy at 298.15 K (kcal/mol): -1172.850089013
Atomization free energy at 298.15 K (kcal/mol): -1080.341457215