Molecule SMILES: CC12CC3COC3C1N2
Rotational constants A, B, C (GHz): 3.53914, 1.44198, 1.24393
Dipole moment mu (Debye): 2.7859
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1067.764
Zero-point vibrational energy (Hartree): 0.173097
Internal energy at 0 K (Hartree): -403.120435
Internal energy at 298.15 K (Hartree): -403.112786
Enthalpy at 298.15 K (Hartree): -403.111842
Free energy at 298.15 K (Hartree): -403.152399
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1908.6238442921
Atomization energy at 298.15 K (kcal/mol): -1921.5994753941
Atomization enthalpy at 298.15 K (kcal/mol): -1932.861379417
Atomization free energy at 298.15 K (kcal/mol): -1772.4330559861