Molecule SMILES: CC12CC3OC1C3N2
Rotational constants A, B, C (GHz): 3.69736, 2.2719, 2.08678
Dipole moment mu (Debye): 1.606
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 743.0624
Zero-point vibrational energy (Hartree): 0.144176
Internal energy at 0 K (Hartree): -363.811681
Internal energy at 298.15 K (Hartree): -363.805534
Enthalpy at 298.15 K (Hartree): -363.80459
Free energy at 298.15 K (Hartree): -363.841511
Heat capacity at 298.15 K (cal/mol K): 25.563
Atomization energy at 0 K (kcal/mol): -1619.0686013681
Atomization energy at 298.15 K (kcal/mol): -1630.3204652471
Atomization enthalpy at 298.15 K (kcal/mol): -1639.804008764
Atomization free energy at 298.15 K (kcal/mol): -1504.0367890331