Molecule SMILES: OCC1CC1NCC#N
Rotational constants A, B, C (GHz): 2.80431, 0.84159, 0.69514
Dipole moment mu (Debye): 4.4591
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1595.3033
Zero-point vibrational energy (Hartree): 0.159205
Internal energy at 0 K (Hartree): -419.179767
Internal energy at 298.15 K (Hartree): -419.170153
Enthalpy at 298.15 K (Hartree): -419.169208
Free energy at 298.15 K (Hartree): -419.215595
Heat capacity at 298.15 K (cal/mol K): 34.386
Atomization energy at 0 K (kcal/mol): -1797.2510369361
Atomization energy at 298.15 K (kcal/mol): -1808.1044326
Atomization enthalpy at 298.15 K (kcal/mol): -1818.772713109
Atomization free energy at 298.15 K (kcal/mol): -1669.8623173731