Molecule SMILES: COC1CC2C1N2C
Rotational constants A, B, C (GHz): 4.80237, 1.29748, 1.27493
Dipole moment mu (Debye): 1.8173
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1053.8352
Zero-point vibrational energy (Hartree): 0.164614
Internal energy at 0 K (Hartree): -364.996232
Internal energy at 298.15 K (Hartree): -364.988022
Enthalpy at 298.15 K (Hartree): -364.987077
Free energy at 298.15 K (Hartree): -365.028766
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1734.5333949131
Atomization energy at 298.15 K (kcal/mol): -1746.267813213
Atomization enthalpy at 298.15 K (kcal/mol): -1756.936721231
Atomization free energy at 298.15 K (kcal/mol): -1607.827405142