Molecule SMILES: CN1C2C(=O)CCC12C
Rotational constants A, B, C (GHz): 2.37477, 1.46198, 1.32492
Dipole moment mu (Debye): 3.09
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1104.4605
Zero-point vibrational energy (Hartree): 0.170268
Internal energy at 0 K (Hartree): -403.156171
Internal energy at 298.15 K (Hartree): -403.147283
Enthalpy at 298.15 K (Hartree): -403.146338
Free energy at 298.15 K (Hartree): -403.189469
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1931.048505916
Atomization energy at 298.15 K (kcal/mol): -1943.246653367
Atomization enthalpy at 298.15 K (kcal/mol): -1954.507929881
Atomization free energy at 298.15 K (kcal/mol): -1795.694814616