Molecule SMILES: CC1N2CC1(C2)OC=N
Rotational constants A, B, C (GHz): 2.94618, 1.19614, 1.0083
Dipole moment mu (Debye): 2.4028
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1235.4921
Zero-point vibrational energy (Hartree): 0.159124
Internal energy at 0 K (Hartree): -419.126698
Internal energy at 298.15 K (Hartree): -419.118028
Enthalpy at 298.15 K (Hartree): -419.117084
Free energy at 298.15 K (Hartree): -419.161045
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1763.949761815
Atomization energy at 298.15 K (kcal/mol): -1775.395525975
Atomization enthalpy at 298.15 K (kcal/mol): -1786.064433993
Atomization free energy at 298.15 K (kcal/mol): -1635.631701423