Molecule SMILES: C1CC2(C1)CCN2C=O
Rotational constants A, B, C (GHz): 3.0083, 1.20368, 1.008
Dipole moment mu (Debye): 4.2732
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1240.7224
Zero-point vibrational energy (Hartree): 0.171492
Internal energy at 0 K (Hartree): -403.153083
Internal energy at 298.15 K (Hartree): -403.144451
Enthalpy at 298.15 K (Hartree): -403.143507
Free energy at 298.15 K (Hartree): -403.187197
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1929.110758124
Atomization energy at 298.15 K (kcal/mol): -1941.469547879
Atomization enthalpy at 298.15 K (kcal/mol): -1952.731451902
Atomization free energy at 298.15 K (kcal/mol): -1794.269114168