Molecule SMILES: OCC1(CO)NC1C#N
Rotational constants A, B, C (GHz): 2.94343, 1.10146, 0.91796
Dipole moment mu (Debye): 2.4911
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1258.3225
Zero-point vibrational energy (Hartree): 0.135886
Internal energy at 0 K (Hartree): -455.117721
Internal energy at 298.15 K (Hartree): -455.108571
Enthalpy at 298.15 K (Hartree): -455.107626
Free energy at 298.15 K (Hartree): -455.151924
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1621.9833806731
Atomization energy at 298.15 K (kcal/mol): -1631.350207516
Atomization enthalpy at 298.15 K (kcal/mol): -1640.832496015
Atomization free energy at 298.15 K (kcal/mol): -1506.6898970851