Molecule SMILES: CC1(CC1)C1CNC1=O
Rotational constants A, B, C (GHz): 2.61756, 1.43292, 1.10031
Dipole moment mu (Debye): 3.4637
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1162.2022
Zero-point vibrational energy (Hartree): 0.170927
Internal energy at 0 K (Hartree): -403.162636
Internal energy at 298.15 K (Hartree): -403.153656
Enthalpy at 298.15 K (Hartree): -403.152712
Free energy at 298.15 K (Hartree): -403.196408
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1935.1053516011
Atomization energy at 298.15 K (kcal/mol): -1947.2457682241
Atomization enthalpy at 298.15 K (kcal/mol): -1958.507672247
Atomization free energy at 298.15 K (kcal/mol): -1800.0490995671