Molecule SMILES: CC1=CCN(C(=O)N1)C
Rotational constants A, B, C (GHz): 3.01082, 1.35432, 0.95103
Dipole moment mu (Debye): 3.2318
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1243.0084
Zero-point vibrational energy (Hartree): 0.159947
Internal energy at 0 K (Hartree): -419.272496
Internal energy at 298.15 K (Hartree): -419.263127
Enthalpy at 298.15 K (Hartree): -419.262183
Free energy at 298.15 K (Hartree): -419.307706
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1855.439318997
Atomization energy at 298.15 K (kcal/mol): -1866.446454366
Atomization enthalpy at 298.15 K (kcal/mol): -1877.115362384
Atomization free energy at 298.15 K (kcal/mol): -1727.662798872