Molecule SMILES: CN1C2CCCC2C1=O
Rotational constants A, B, C (GHz): 2.46103, 1.66588, 1.2189
Dipole moment mu (Debye): 3.6611
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1091.438
Zero-point vibrational energy (Hartree): 0.173108
Internal energy at 0 K (Hartree): -403.196036
Internal energy at 298.15 K (Hartree): -403.187697
Enthalpy at 298.15 K (Hartree): -403.186753
Free energy at 298.15 K (Hartree): -403.229176
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1956.064152201
Atomization energy at 298.15 K (kcal/mol): -1968.6068020931
Atomization enthalpy at 298.15 K (kcal/mol): -1979.868706116
Atomization free energy at 298.15 K (kcal/mol): -1820.611314479