Molecule SMILES: CCC(N)C(=O)OC=N
Rotational constants A, B, C (GHz): 2.93489, 0.88952, 0.73652
Dipole moment mu (Debye): 1.7732
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1569.572
Zero-point vibrational energy (Hartree): 0.157594
Internal energy at 0 K (Hartree): -456.372991
Internal energy at 298.15 K (Hartree): -456.362577
Enthalpy at 298.15 K (Hartree): -456.361633
Free energy at 298.15 K (Hartree): -456.409481
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -1781.8249831891
Atomization energy at 298.15 K (kcal/mol): -1792.175744144
Atomization enthalpy at 298.15 K (kcal/mol): -1802.844652162
Atomization free energy at 298.15 K (kcal/mol): -1654.595650912