Molecule SMILES: CC1(CC(N)=O)CN1
Rotational constants A, B, C (GHz): 3.63321, 1.44745, 1.27101
Dipole moment mu (Debye): 3.8562
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1012.8283
Zero-point vibrational energy (Hartree): 0.153972
Internal energy at 0 K (Hartree): -381.13895
Internal energy at 298.15 K (Hartree): -381.130376
Enthalpy at 298.15 K (Hartree): -381.129432
Free energy at 298.15 K (Hartree): -381.172317
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1675.4860530311
Atomization energy at 298.15 K (kcal/mol): -1686.1028778021
Atomization enthalpy at 298.15 K (kcal/mol): -1696.179417324
Atomization free energy at 298.15 K (kcal/mol): -1555.6801522241