Molecule SMILES: CCN1C(C=O)C1(C)C
Rotational constants A, B, C (GHz): 1.77309, 1.54576, 1.10239
Dipole moment mu (Debye): 1.7471
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1260.5788
Zero-point vibrational energy (Hartree): 0.190866
Internal energy at 0 K (Hartree): -404.340009
Internal energy at 298.15 K (Hartree): -404.329498
Enthalpy at 298.15 K (Hartree): -404.328553
Free energy at 298.15 K (Hartree): -404.375019
Heat capacity at 298.15 K (cal/mol K): 38.567
Atomization energy at 0 K (kcal/mol): -2046.065885544
Atomization energy at 298.15 K (kcal/mol): -2059.022691376
Atomization enthalpy at 298.15 K (kcal/mol): -2071.4699599
Atomization free energy at 298.15 K (kcal/mol): -1898.41552788