Molecule SMILES: O=CC1=CNC2CC2C1
Rotational constants A, B, C (GHz): 3.57934, 1.20681, 0.98602
Dipole moment mu (Debye): 5.5796
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1192.2644
Zero-point vibrational energy (Hartree): 0.150008
Internal energy at 0 K (Hartree): -401.969797
Internal energy at 298.15 K (Hartree): -401.962081
Enthalpy at 298.15 K (Hartree): -401.961136
Free energy at 298.15 K (Hartree): -402.002111
Heat capacity at 298.15 K (cal/mol K): 30.067
Atomization energy at 0 K (kcal/mol): -1814.4397634641
Atomization energy at 298.15 K (kcal/mol): -1825.596245975
Atomization enthalpy at 298.15 K (kcal/mol): -1835.671530479
Atomization free energy at 298.15 K (kcal/mol): -1691.8395650801