Molecule SMILES: OCC1C2CN2C1C#N
Rotational constants A, B, C (GHz): 2.23985, 1.67517, 1.15302
Dipole moment mu (Debye): 3.0989
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1070.5757
Zero-point vibrational energy (Hartree): 0.13661
Internal energy at 0 K (Hartree): -417.960741
Internal energy at 298.15 K (Hartree): -417.95244
Enthalpy at 298.15 K (Hartree): -417.951495
Free energy at 298.15 K (Hartree): -417.993817
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1660.152870616
Atomization energy at 298.15 K (kcal/mol): -1670.053080109
Atomization enthalpy at 298.15 K (kcal/mol): -1679.535368608
Atomization free energy at 298.15 K (kcal/mol): -1544.408208057