Molecule SMILES: OCC1CCNC1C#N
Rotational constants A, B, C (GHz): 2.23102, 1.54029, 1.07636
Dipole moment mu (Debye): 4.2835
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1152.9381
Zero-point vibrational energy (Hartree): 0.161351
Internal energy at 0 K (Hartree): -419.213345
Internal energy at 298.15 K (Hartree): -419.204452
Enthalpy at 298.15 K (Hartree): -419.203508
Free energy at 298.15 K (Hartree): -419.24794
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1818.321534138
Atomization energy at 298.15 K (kcal/mol): -1829.6273637911
Atomization enthalpy at 298.15 K (kcal/mol): -1840.296271809
Atomization free energy at 298.15 K (kcal/mol): -1690.159095978