Molecule SMILES: Cc1coc2c1CCN2
Rotational constants A, B, C (GHz): 3.1103, 1.51943, 1.04491
Dipole moment mu (Debye): 1.5446
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.173
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1137.5345
Zero-point vibrational energy (Hartree): 0.150188
Internal energy at 0 K (Hartree): -401.972376
Internal energy at 298.15 K (Hartree): -401.964541
Enthalpy at 298.15 K (Hartree): -401.963597
Free energy at 298.15 K (Hartree): -402.004662
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1816.0581091751
Atomization energy at 298.15 K (kcal/mol): -1827.139918115
Atomization enthalpy at 298.15 K (kcal/mol): -1837.215830128
Atomization free energy at 298.15 K (kcal/mol): -1693.440340539