Molecule SMILES: CCC12CCN1C(=O)C2
Rotational constants A, B, C (GHz): 3.03779, 1.29632, 1.06655
Dipole moment mu (Debye): 3.8426
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1193.6775
Zero-point vibrational energy (Hartree): 0.170847
Internal energy at 0 K (Hartree): -403.149744
Internal energy at 298.15 K (Hartree): -403.141137
Enthalpy at 298.15 K (Hartree): -403.140193
Free energy at 298.15 K (Hartree): -403.182991
Heat capacity at 298.15 K (cal/mol K): 32.838
Atomization energy at 0 K (kcal/mol): -1927.015505573
Atomization energy at 298.15 K (kcal/mol): -1939.3899830531
Atomization enthalpy at 298.15 K (kcal/mol): -1950.651887076
Atomization free energy at 298.15 K (kcal/mol): -1791.6298113141