Molecule SMILES: COC1CC2C3NC3C12
Rotational constants A, B, C (GHz): 3.31404, 1.335, 1.2115
Dipole moment mu (Debye): 1.2694
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1117.4273
Zero-point vibrational energy (Hartree): 0.171545
Internal energy at 0 K (Hartree): -403.059295
Internal energy at 298.15 K (Hartree): -403.051328
Enthalpy at 298.15 K (Hartree): -403.050383
Free energy at 298.15 K (Hartree): -403.091884
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1870.2579440321
Atomization energy at 298.15 K (kcal/mol): -1883.0340272721
Atomization enthalpy at 298.15 K (kcal/mol): -1894.295303786
Atomization free energy at 298.15 K (kcal/mol): -1734.459348851