Molecule SMILES: O=C1NCCC1C1CN1
Rotational constants A, B, C (GHz): 2.73527, 1.34298, 0.99805
Dipole moment mu (Debye): 3.2759
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1202.1994
Zero-point vibrational energy (Hartree): 0.162041
Internal energy at 0 K (Hartree): -419.224341
Internal energy at 298.15 K (Hartree): -419.216007
Enthalpy at 298.15 K (Hartree): -419.215062
Free energy at 298.15 K (Hartree): -419.258087
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1825.221623102
Atomization energy at 298.15 K (kcal/mol): -1836.878230286
Atomization enthalpy at 298.15 K (kcal/mol): -1847.546510795
Atomization free energy at 298.15 K (kcal/mol): -1696.526429801