Molecule SMILES: O=C1CCNCC1C#N
Rotational constants A, B, C (GHz): 2.01854, 1.68829, 1.23228
Dipole moment mu (Debye): 4.7683
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1068.4238
Zero-point vibrational energy (Hartree): 0.138075
Internal energy at 0 K (Hartree): -418.040044
Internal energy at 298.15 K (Hartree): -418.031999
Enthalpy at 298.15 K (Hartree): -418.031054
Free energy at 298.15 K (Hartree): -418.072948
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1709.9162168431
Atomization energy at 298.15 K (kcal/mol): -1719.9770686401
Atomization enthalpy at 298.15 K (kcal/mol): -1729.459357139
Atomization free energy at 298.15 K (kcal/mol): -1594.063622736