Molecule SMILES: CCN1C2C1C(=O)C2C
Rotational constants A, B, C (GHz): 2.91784, 1.19891, 1.02879
Dipole moment mu (Debye): 2.3531
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1264.8351
Zero-point vibrational energy (Hartree): 0.169401
Internal energy at 0 K (Hartree): -403.122573
Internal energy at 298.15 K (Hartree): -403.113325
Enthalpy at 298.15 K (Hartree): -403.112381
Free energy at 298.15 K (Hartree): -403.156911
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -1909.965458534
Atomization energy at 298.15 K (kcal/mol): -1921.937702745
Atomization enthalpy at 298.15 K (kcal/mol): -1933.199606768
Atomization free energy at 298.15 K (kcal/mol): -1775.264376594