Molecule SMILES: CN(CCCO)CC#N
Rotational constants A, B, C (GHz): 5.45365, 0.54705, 0.5271
Dipole moment mu (Debye): 5.0097
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 2059.3273
Zero-point vibrational energy (Hartree): 0.18082
Internal energy at 0 K (Hartree): -420.394195
Internal energy at 298.15 K (Hartree): -420.383339
Enthalpy at 298.15 K (Hartree): -420.382395
Free energy at 298.15 K (Hartree): -420.431211
Heat capacity at 298.15 K (cal/mol K): 37.573
Atomization energy at 0 K (kcal/mol): -1931.4639168741
Atomization energy at 298.15 K (kcal/mol): -1943.315051848
Atomization enthalpy at 298.15 K (kcal/mol): -1955.169951876
Atomization free energy at 298.15 K (kcal/mol): -1791.449716231