Molecule SMILES: Cc1c([nH]nn1)OC
Rotational constants A, B, C (GHz): 3.38933, 2.00083, 1.28722
Dipole moment mu (Debye): 4.7645
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 911.31
Zero-point vibrational energy (Hartree): 0.119214
Internal energy at 0 K (Hartree): -395.969419
Internal energy at 298.15 K (Hartree): -395.961511
Enthalpy at 298.15 K (Hartree): -395.960566
Free energy at 298.15 K (Hartree): -396.002342
Heat capacity at 298.15 K (cal/mol K): 27.577
Atomization energy at 0 K (kcal/mol): -1420.8422733221
Atomization energy at 298.15 K (kcal/mol): -1429.210733346
Atomization enthalpy at 298.15 K (kcal/mol): -1437.507657344
Atomization free energy at 298.15 K (kcal/mol): -1320.5060942581