Molecule SMILES: c1coc(n1)CN2CC2
Rotational constants A, B, C (GHz): 5.11259, 1.00414, 0.88542
Dipole moment mu (Debye): 2.1648
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1296.045
Zero-point vibrational energy (Hartree): 0.137447
Internal energy at 0 K (Hartree): -418.0009
Internal energy at 298.15 K (Hartree): -417.993179
Enthalpy at 298.15 K (Hartree): -417.992235
Free energy at 298.15 K (Hartree): -418.034384
Heat capacity at 298.15 K (cal/mol K): 28.348
Atomization energy at 0 K (kcal/mol): -1685.353004547
Atomization energy at 298.15 K (kcal/mol): -1695.61716926
Atomization enthalpy at 298.15 K (kcal/mol): -1705.100085268
Atomization free energy at 298.15 K (kcal/mol): -1569.86436566