Molecule SMILES: CC1N2CCCC2C1=O
Rotational constants A, B, C (GHz): 2.30899, 1.76338, 1.29255
Dipole moment mu (Debye): 2.115
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1059.0911
Zero-point vibrational energy (Hartree): 0.172152
Internal energy at 0 K (Hartree): -403.157004
Internal energy at 298.15 K (Hartree): -403.148813
Enthalpy at 298.15 K (Hartree): -403.147868
Free energy at 298.15 K (Hartree): -403.189831
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1931.571220913
Atomization energy at 298.15 K (kcal/mol): -1944.2067421371
Atomization enthalpy at 298.15 K (kcal/mol): -1955.468018651
Atomization free energy at 298.15 K (kcal/mol): -1795.9219728741