Molecule SMILES: CN=C1OC2CCC12N
Rotational constants A, B, C (GHz): 2.84752, 1.34886, 1.11204
Dipole moment mu (Debye): 1.2288
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1174.3533
Zero-point vibrational energy (Hartree): 0.159344
Internal energy at 0 K (Hartree): -419.183111
Internal energy at 298.15 K (Hartree): -419.17403
Enthalpy at 298.15 K (Hartree): -419.173086
Free energy at 298.15 K (Hartree): -419.217206
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1799.349427032
Atomization energy at 298.15 K (kcal/mol): -1810.537284993
Atomization enthalpy at 298.15 K (kcal/mol): -1821.206193011
Atomization free energy at 298.15 K (kcal/mol): -1670.873234372