Molecule SMILES: COC1C2N3CC1C23C
Rotational constants A, B, C (GHz): 3.8325, 1.17532, 1.1225
Dipole moment mu (Debye): 2.6815
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1193.4739
Zero-point vibrational energy (Hartree): 0.170681
Internal energy at 0 K (Hartree): -403.077519
Internal energy at 298.15 K (Hartree): -403.068996
Enthalpy at 298.15 K (Hartree): -403.068052
Free energy at 298.15 K (Hartree): -403.110652
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1881.693668048
Atomization energy at 298.15 K (kcal/mol): -1894.120856284
Atomization enthalpy at 298.15 K (kcal/mol): -1905.382760307
Atomization free energy at 298.15 K (kcal/mol): -1746.236437763