Molecule SMILES: CC12CC3OC4C1N2C34
Rotational constants A, B, C (GHz): 3.42139, 1.82632, 1.5835
Dipole moment mu (Debye): 0.6038
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 896.4712
Zero-point vibrational energy (Hartree): 0.149725
Internal energy at 0 K (Hartree): -401.896899
Internal energy at 298.15 K (Hartree): -401.890383
Enthalpy at 298.15 K (Hartree): -401.889439
Free energy at 298.15 K (Hartree): -401.927351
Heat capacity at 298.15 K (cal/mol K): 27.461
Atomization energy at 0 K (kcal/mol): -1768.6956123821
Atomization energy at 298.15 K (kcal/mol): -1780.605105693
Atomization enthalpy at 298.15 K (kcal/mol): -1790.681017706
Atomization free energy at 298.15 K (kcal/mol): -1644.92699224