Molecule SMILES: N=COCC1CNC1=O
Rotational constants A, B, C (GHz): 3.34198, 1.02714, 0.81794
Dipole moment mu (Debye): 5.6576
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1353.6187
Zero-point vibrational energy (Hartree): 0.13594
Internal energy at 0 K (Hartree): -455.155028
Internal energy at 298.15 K (Hartree): -455.145988
Enthalpy at 298.15 K (Hartree): -455.145044
Free energy at 298.15 K (Hartree): -455.190246
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1645.3938589361
Atomization energy at 298.15 K (kcal/mol): -1654.829711769
Atomization enthalpy at 298.15 K (kcal/mol): -1664.312627777
Atomization free energy at 298.15 K (kcal/mol): -1530.737296983