Molecule SMILES: CC1(CO1)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.60769, 1.2727, 1.0343
Dipole moment mu (Debye): 0.9557
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1167.6376
Zero-point vibrational energy (Hartree): 0.148422
Internal energy at 0 K (Hartree): -401.971065
Internal energy at 298.15 K (Hartree): -401.962922
Enthalpy at 298.15 K (Hartree): -401.961977
Free energy at 298.15 K (Hartree): -402.003923
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1815.2354448761
Atomization energy at 298.15 K (kcal/mol): -1826.123981044
Atomization enthalpy at 298.15 K (kcal/mol): -1836.199265548
Atomization free energy at 298.15 K (kcal/mol): -1692.976611388