Molecule SMILES: CC1N(CC11CO1)C=O
Rotational constants A, B, C (GHz): 3.11175, 1.14765, 0.92082
Dipole moment mu (Debye): 3.9778
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1265.7241
Zero-point vibrational energy (Hartree): 0.146174
Internal energy at 0 K (Hartree): -439.072175
Internal energy at 298.15 K (Hartree): -439.063321
Enthalpy at 298.15 K (Hartree): -439.062376
Free energy at 298.15 K (Hartree): -439.106345
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1742.0070271031
Atomization energy at 298.15 K (kcal/mol): -1752.448776863
Atomization enthalpy at 298.15 K (kcal/mol): -1762.524061367
Atomization free energy at 298.15 K (kcal/mol): -1620.315461751