Molecule SMILES: CCC1C(=O)N2CC12C
Rotational constants A, B, C (GHz): 2.36379, 1.40655, 1.05625
Dipole moment mu (Debye): 4.0369
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1227.0481
Zero-point vibrational energy (Hartree): 0.169564
Internal energy at 0 K (Hartree): -403.144089
Internal energy at 298.15 K (Hartree): -403.134782
Enthalpy at 298.15 K (Hartree): -403.133838
Free energy at 298.15 K (Hartree): -403.178157
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -1923.4669421781
Atomization energy at 298.15 K (kcal/mol): -1935.402163358
Atomization enthalpy at 298.15 K (kcal/mol): -1946.664067381
Atomization free energy at 298.15 K (kcal/mol): -1788.5964328081