Molecule SMILES: CC1(NCC11CO1)C=O
Rotational constants A, B, C (GHz): 2.34504, 1.45999, 1.30175
Dipole moment mu (Debye): 2.7628
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1076.2843
Zero-point vibrational energy (Hartree): 0.145293
Internal energy at 0 K (Hartree): -439.044883
Internal energy at 298.15 K (Hartree): -439.035943
Enthalpy at 298.15 K (Hartree): -439.034999
Free energy at 298.15 K (Hartree): -439.078721
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1724.8810514751
Atomization energy at 298.15 K (kcal/mol): -1735.268835461
Atomization enthalpy at 298.15 K (kcal/mol): -1745.344747474
Atomization free energy at 298.15 K (kcal/mol): -1602.981153135