Molecule SMILES: CC12CC3OC3C1N2
Rotational constants A, B, C (GHz): 4.3041, 1.97986, 1.67717
Dipole moment mu (Debye): 2.504
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 812.6329
Zero-point vibrational energy (Hartree): 0.143715
Internal energy at 0 K (Hartree): -363.832216
Internal energy at 298.15 K (Hartree): -363.825601
Enthalpy at 298.15 K (Hartree): -363.824657
Free energy at 298.15 K (Hartree): -363.862535
Heat capacity at 298.15 K (cal/mol K): 26.645
Atomization energy at 0 K (kcal/mol): -1631.9544986831
Atomization energy at 298.15 K (kcal/mol): -1642.9126883501
Atomization enthalpy at 298.15 K (kcal/mol): -1652.396231867
Atomization free energy at 298.15 K (kcal/mol): -1517.229538249