Molecule SMILES: N=C1OCCCN1C=O
Rotational constants A, B, C (GHz): 2.82664, 1.48008, 1.04633
Dipole moment mu (Debye): 6.2459
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1120.975
Zero-point vibrational energy (Hartree): 0.137569
Internal energy at 0 K (Hartree): -455.176564
Internal energy at 298.15 K (Hartree): -455.168514
Enthalpy at 298.15 K (Hartree): -455.16757
Free energy at 298.15 K (Hartree): -455.209801
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -1658.90789276
Atomization energy at 298.15 K (kcal/mol): -1668.964979503
Atomization enthalpy at 298.15 K (kcal/mol): -1678.447895511
Atomization free energy at 298.15 K (kcal/mol): -1543.0082354781