Molecule SMILES: CN=C1N2CC2C11CO1
Rotational constants A, B, C (GHz): 2.54745, 1.56144, 1.10181
Dipole moment mu (Debye): 2.9039
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1120.7946
Zero-point vibrational energy (Hartree): 0.13493
Internal energy at 0 K (Hartree): -417.928983
Internal energy at 298.15 K (Hartree): -417.920777
Enthalpy at 298.15 K (Hartree): -417.919833
Free energy at 298.15 K (Hartree): -417.961868
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1640.224439794
Atomization energy at 298.15 K (kcal/mol): -1650.184262642
Atomization enthalpy at 298.15 K (kcal/mol): -1659.66717865
Atomization free energy at 298.15 K (kcal/mol): -1524.359923016