Molecule SMILES: Cc1cn(cc1OC)C
Rotational constants A, B, C (GHz): 2.32706, 1.37343, 0.87824
Dipole moment mu (Debye): 2.3
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1353.0595
Zero-point vibrational energy (Hartree): 0.169976
Internal energy at 0 K (Hartree): -403.175398
Internal energy at 298.15 K (Hartree): -403.165408
Enthalpy at 298.15 K (Hartree): -403.164463
Free energy at 298.15 K (Hartree): -403.210625
Heat capacity at 298.15 K (cal/mol K): 35.495
Atomization energy at 0 K (kcal/mol): -1943.113621459
Atomization energy at 298.15 K (kcal/mol): -1954.620253992
Atomization enthalpy at 298.15 K (kcal/mol): -1965.881530506
Atomization free energy at 298.15 K (kcal/mol): -1808.97039502