Molecule SMILES: CCC12CN1C(=O)C2
Rotational constants A, B, C (GHz): 5.13276, 1.35735, 1.23198
Dipole moment mu (Debye): 4.2073
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1014.3291
Zero-point vibrational energy (Hartree): 0.141561
Internal energy at 0 K (Hartree): -363.852759
Internal energy at 298.15 K (Hartree): -363.84501
Enthalpy at 298.15 K (Hartree): -363.844066
Free energy at 298.15 K (Hartree): -363.884985
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1644.84541607
Atomization energy at 298.15 K (kcal/mol): -1655.092010531
Atomization enthalpy at 298.15 K (kcal/mol): -1664.575554048
Atomization free energy at 298.15 K (kcal/mol): -1531.317115299