Molecule SMILES: CN1CC2(CC12)OC=N
Rotational constants A, B, C (GHz): 5.38249, 0.88165, 0.83634
Dipole moment mu (Debye): 3.7008
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1416.1229
Zero-point vibrational energy (Hartree): 0.158139
Internal energy at 0 K (Hartree): -419.145934
Internal energy at 298.15 K (Hartree): -419.13701
Enthalpy at 298.15 K (Hartree): -419.136065
Free energy at 298.15 K (Hartree): -419.180066
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1776.0205249391
Atomization energy at 298.15 K (kcal/mol): -1787.306901813
Atomization enthalpy at 298.15 K (kcal/mol): -1797.975182322
Atomization free energy at 298.15 K (kcal/mol): -1647.567550112