Molecule SMILES: CC1=CC2(O)CN(C2)C1
Rotational constants A, B, C (GHz): 2.83737, 1.50259, 1.16481
Dipole moment mu (Debye): 2.2477
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1116.2164
Zero-point vibrational energy (Hartree): 0.171554
Internal energy at 0 K (Hartree): -403.123511
Internal energy at 298.15 K (Hartree): -403.115364
Enthalpy at 298.15 K (Hartree): -403.114419
Free energy at 298.15 K (Hartree): -403.155512
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1910.5540619761
Atomization energy at 298.15 K (kcal/mol): -1923.217193596
Atomization enthalpy at 298.15 K (kcal/mol): -1934.47847011
Atomization free energy at 298.15 K (kcal/mol): -1774.386491503