Molecule SMILES: Cc1cc(ncn1)OC
Rotational constants A, B, C (GHz): 4.03095, 1.14556, 0.90206
Dipole moment mu (Debye): 1.5753
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1278.688
Zero-point vibrational energy (Hartree): 0.137002
Internal energy at 0 K (Hartree): -418.07655
Internal energy at 298.15 K (Hartree): -418.068115
Enthalpy at 298.15 K (Hartree): -418.067171
Free energy at 298.15 K (Hartree): -418.109995
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1732.824060397
Atomization energy at 298.15 K (kcal/mol): -1742.640183684
Atomization enthalpy at 298.15 K (kcal/mol): -1752.123099692
Atomization free energy at 298.15 K (kcal/mol): -1617.3109486591