Molecule SMILES: C1CC12CCN(C2)C=O
Rotational constants A, B, C (GHz): 4.22637, 1.00516, 0.91033
Dipole moment mu (Debye): 4.2549
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1319.5805
Zero-point vibrational energy (Hartree): 0.172517
Internal energy at 0 K (Hartree): -403.173723
Internal energy at 298.15 K (Hartree): -403.16528
Enthalpy at 298.15 K (Hartree): -403.164336
Free energy at 298.15 K (Hartree): -403.207432
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1942.062543884
Atomization energy at 298.15 K (kcal/mol): -1954.5399328401
Atomization enthalpy at 298.15 K (kcal/mol): -1965.801836863
Atomization free energy at 298.15 K (kcal/mol): -1806.966758783