Molecule SMILES: O=C1CN2CC2CCN1
Rotational constants A, B, C (GHz): 2.65141, 1.56838, 1.07201
Dipole moment mu (Debye): 4.5741
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1121.242
Zero-point vibrational energy (Hartree): 0.162436
Internal energy at 0 K (Hartree): -419.210956
Internal energy at 298.15 K (Hartree): -419.203156
Enthalpy at 298.15 K (Hartree): -419.202212
Free energy at 298.15 K (Hartree): -419.243411
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1816.8224151371
Atomization energy at 298.15 K (kcal/mol): -1828.8141121271
Atomization enthalpy at 298.15 K (kcal/mol): -1839.483020145
Atomization free energy at 298.15 K (kcal/mol): -1687.317107717