Molecule SMILES: N=C1NCCC=CC1=O
Rotational constants A, B, C (GHz): 2.53435, 1.63722, 1.05232
Dipole moment mu (Debye): 4.9265
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1111.8946
Zero-point vibrational energy (Hartree): 0.138807
Internal energy at 0 K (Hartree): -418.037183
Internal energy at 298.15 K (Hartree): -418.029405
Enthalpy at 298.15 K (Hartree): -418.028461
Free energy at 298.15 K (Hartree): -418.069758
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1708.120913594
Atomization energy at 298.15 K (kcal/mol): -1718.349310294
Atomization enthalpy at 298.15 K (kcal/mol): -1727.832226302
Atomization free energy at 298.15 K (kcal/mol): -1592.061869026