Molecule SMILES: COC1C(=N)N2CC12C
Rotational constants A, B, C (GHz): 2.26549, 1.53358, 1.0991
Dipole moment mu (Debye): 3.4716
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1175.2762
Zero-point vibrational energy (Hartree): 0.157761
Internal energy at 0 K (Hartree): -419.154726
Internal energy at 298.15 K (Hartree): -419.145461
Enthalpy at 298.15 K (Hartree): -419.144517
Free energy at 298.15 K (Hartree): -419.189014
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1781.537584067
Atomization energy at 298.15 K (kcal/mol): -1792.609980372
Atomization enthalpy at 298.15 K (kcal/mol): -1803.27888839
Atomization free energy at 298.15 K (kcal/mol): -1653.182500644