Molecule SMILES: O=C1NCCC1CC#N
Rotational constants A, B, C (GHz): 3.40067, 1.13229, 0.8976
Dipole moment mu (Debye): 7.3605
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1256.4328
Zero-point vibrational energy (Hartree): 0.137888
Internal energy at 0 K (Hartree): -418.072017
Internal energy at 298.15 K (Hartree): -418.063592
Enthalpy at 298.15 K (Hartree): -418.062647
Free energy at 298.15 K (Hartree): -418.105815
Heat capacity at 298.15 K (cal/mol K): 30.513
Atomization energy at 0 K (kcal/mol): -1729.9795621001
Atomization energy at 298.15 K (kcal/mol): -1739.8019604771
Atomization enthalpy at 298.15 K (kcal/mol): -1749.284248976
Atomization free energy at 298.15 K (kcal/mol): -1614.6879610391