Molecule SMILES: CN1C(=O)CC2CC12C
Rotational constants A, B, C (GHz): 2.44378, 1.70021, 1.19408
Dipole moment mu (Debye): 3.6931
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1096.4149
Zero-point vibrational energy (Hartree): 0.171342
Internal energy at 0 K (Hartree): -403.190971
Internal energy at 298.15 K (Hartree): -403.182233
Enthalpy at 298.15 K (Hartree): -403.181289
Free energy at 298.15 K (Hartree): -403.223964
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -1952.885819116
Atomization energy at 298.15 K (kcal/mol): -1965.178092917
Atomization enthalpy at 298.15 K (kcal/mol): -1976.43999694
Atomization free energy at 298.15 K (kcal/mol): -1817.340737571