Molecule SMILES: CC1C2C(N2C)C1(C)O
Rotational constants A, B, C (GHz): 2.2634, 1.54949, 1.24228
Dipole moment mu (Debye): 2.3394
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1151.7656
Zero-point vibrational energy (Hartree): 0.191851
Internal energy at 0 K (Hartree): -404.301388
Internal energy at 298.15 K (Hartree): -404.291601
Enthalpy at 298.15 K (Hartree): -404.290657
Free energy at 298.15 K (Hartree): -404.335013
Heat capacity at 298.15 K (cal/mol K): 37.838
Atomization energy at 0 K (kcal/mol): -2021.830860455
Atomization energy at 298.15 K (kcal/mol): -2035.2419828031
Atomization enthalpy at 298.15 K (kcal/mol): -2047.689878836
Atomization free energy at 298.15 K (kcal/mol): -1873.311402826