Molecule SMILES: ON=C1C2CC1N=CO2
Rotational constants A, B, C (GHz): 3.18178, 1.43005, 1.3483
Dipole moment mu (Debye): 1.833
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 980.561
Zero-point vibrational energy (Hartree): 0.114154
Internal energy at 0 K (Hartree): -453.878574
Internal energy at 298.15 K (Hartree): -453.87156
Enthalpy at 298.15 K (Hartree): -453.870616
Free energy at 298.15 K (Hartree): -453.910031
Heat capacity at 298.15 K (cal/mol K): 27.34
Atomization energy at 0 K (kcal/mol): -1472.2591057641
Atomization energy at 298.15 K (kcal/mol): -1481.189186343
Atomization enthalpy at 298.15 K (kcal/mol): -1489.486110341
Atomization free energy at 298.15 K (kcal/mol): -1368.6134442341