Molecule SMILES: CC1(CN1CC(=O)N)C
Rotational constants A, B, C (GHz): 3.43657, 0.88632, 0.79394
Dipole moment mu (Debye): 3.8289
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1508.8212
Zero-point vibrational energy (Hartree): 0.180466
Internal energy at 0 K (Hartree): -420.422546
Internal energy at 298.15 K (Hartree): -420.412188
Enthalpy at 298.15 K (Hartree): -420.411244
Free energy at 298.15 K (Hartree): -420.45835
Heat capacity at 298.15 K (cal/mol K): 38.053
Atomization energy at 0 K (kcal/mol): -1949.2544245331
Atomization energy at 298.15 K (kcal/mol): -1961.4180589891
Atomization enthalpy at 298.15 K (kcal/mol): -1973.2729590171
Atomization free energy at 298.15 K (kcal/mol): -1808.4796829821