Molecule SMILES: CC1NC(=O)C2CC12C
Rotational constants A, B, C (GHz): 2.45174, 1.54593, 1.15405
Dipole moment mu (Debye): 4.0446
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1134.5037
Zero-point vibrational energy (Hartree): 0.171612
Internal energy at 0 K (Hartree): -403.196386
Internal energy at 298.15 K (Hartree): -403.187677
Enthalpy at 298.15 K (Hartree): -403.186733
Free energy at 298.15 K (Hartree): -403.229288
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1956.283780351
Atomization energy at 298.15 K (kcal/mol): -1968.594251913
Atomization enthalpy at 298.15 K (kcal/mol): -1979.856155936
Atomization free energy at 298.15 K (kcal/mol): -1820.681595487