Molecule SMILES: O=C1NCCC11CN1
Rotational constants A, B, C (GHz): 3.14043, 2.30393, 1.51112
Dipole moment mu (Debye): 3.5717
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 836.0514
Zero-point vibrational energy (Hartree): 0.133621
Internal energy at 0 K (Hartree): -379.945866
Internal energy at 298.15 K (Hartree): -379.93892
Enthalpy at 298.15 K (Hartree): -379.937975
Free energy at 298.15 K (Hartree): -379.977047
Heat capacity at 298.15 K (cal/mol K): 26.342
Atomization energy at 0 K (kcal/mol): -1554.6667251891
Atomization energy at 298.15 K (kcal/mol): -1564.5280291241
Atomization enthalpy at 298.15 K (kcal/mol): -1573.417949127
Atomization free energy at 298.15 K (kcal/mol): -1446.86005148