Molecule SMILES: Cc1cnoc1N2CC2
Rotational constants A, B, C (GHz): 2.82823, 1.50736, 1.03643
Dipole moment mu (Debye): 3.4898
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1137.9273
Zero-point vibrational energy (Hartree): 0.136117
Internal energy at 0 K (Hartree): -417.975447
Internal energy at 298.15 K (Hartree): -417.967097
Enthalpy at 298.15 K (Hartree): -417.966153
Free energy at 298.15 K (Hartree): -418.009763
Heat capacity at 298.15 K (cal/mol K): 29.868
Atomization energy at 0 K (kcal/mol): -1669.38101797
Atomization energy at 298.15 K (kcal/mol): -1679.250479522
Atomization enthalpy at 298.15 K (kcal/mol): -1688.73339553
Atomization free energy at 298.15 K (kcal/mol): -1554.4144665711