Molecule SMILES: C1CC2(C1)CCNC2=O
Rotational constants A, B, C (GHz): 2.65014, 1.54105, 1.18215
Dipole moment mu (Debye): 3.5557
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1107.9583
Zero-point vibrational energy (Hartree): 0.173615
Internal energy at 0 K (Hartree): -403.191515
Internal energy at 298.15 K (Hartree): -403.183397
Enthalpy at 298.15 K (Hartree): -403.182453
Free energy at 298.15 K (Hartree): -403.224339
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1953.227184012
Atomization energy at 298.15 K (kcal/mol): -1965.908513393
Atomization enthalpy at 298.15 K (kcal/mol): -1977.170417416
Atomization free energy at 298.15 K (kcal/mol): -1817.576053446