Molecule SMILES: COC1=NC2CC2(C)N1
Rotational constants A, B, C (GHz): 4.07855, 1.13311, 0.99434
Dipole moment mu (Debye): 1.7214
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1250.2749
Zero-point vibrational energy (Hartree): 0.159521
Internal energy at 0 K (Hartree): -419.210605
Internal energy at 298.15 K (Hartree): -419.201835
Enthalpy at 298.15 K (Hartree): -419.200891
Free energy at 298.15 K (Hartree): -419.243776
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1816.602159478
Atomization energy at 298.15 K (kcal/mol): -1827.985172738
Atomization enthalpy at 298.15 K (kcal/mol): -1838.654080756
Atomization free energy at 298.15 K (kcal/mol): -1687.5461485021