Molecule SMILES: CC1C2C(=O)NCC12C
Rotational constants A, B, C (GHz): 2.33876, 1.49596, 1.29657
Dipole moment mu (Debye): 3.9631
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1108.6777
Zero-point vibrational energy (Hartree): 0.171637
Internal energy at 0 K (Hartree): -403.193569
Internal energy at 298.15 K (Hartree): -403.184714
Enthalpy at 298.15 K (Hartree): -403.18377
Free energy at 298.15 K (Hartree): -403.226668
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1954.5160874981
Atomization energy at 298.15 K (kcal/mol): -1966.734942746
Atomization enthalpy at 298.15 K (kcal/mol): -1977.996846769
Atomization free energy at 298.15 K (kcal/mol): -1819.0375219071