Molecule SMILES: N=COCC1(CN1)C=O
Rotational constants A, B, C (GHz): 3.30257, 0.92076, 0.76304
Dipole moment mu (Debye): 1.4028
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1447.226
Zero-point vibrational energy (Hartree): 0.134441
Internal energy at 0 K (Hartree): -455.117569
Internal energy at 298.15 K (Hartree): -455.108192
Enthalpy at 298.15 K (Hartree): -455.107248
Free energy at 298.15 K (Hartree): -455.153298
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1621.8879993051
Atomization energy at 298.15 K (kcal/mol): -1631.112381605
Atomization enthalpy at 298.15 K (kcal/mol): -1640.595297613
Atomization free energy at 298.15 K (kcal/mol): -1507.5520944511