Molecule SMILES: CC1(C)C2NC2C1CO
Rotational constants A, B, C (GHz): 2.2815, 1.33794, 1.13517
Dipole moment mu (Debye): 2.5219
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1220.484
Zero-point vibrational energy (Hartree): 0.193278
Internal energy at 0 K (Hartree): -404.301524
Internal energy at 298.15 K (Hartree): -404.291888
Enthalpy at 298.15 K (Hartree): -404.290944
Free energy at 298.15 K (Hartree): -404.335521
Heat capacity at 298.15 K (cal/mol K): 37.007
Atomization energy at 0 K (kcal/mol): -2021.916201679
Atomization energy at 298.15 K (kcal/mol): -2035.422077886
Atomization enthalpy at 298.15 K (kcal/mol): -2047.869973919
Atomization free energy at 298.15 K (kcal/mol): -1873.6301773981