Molecule SMILES: CC1OC2=C(O1)N=CO2
Rotational constants A, B, C (GHz): 4.75896, 1.36881, 1.10661
Dipole moment mu (Debye): 1.9282
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1033.8994
Zero-point vibrational energy (Hartree): 0.101269
Internal energy at 0 K (Hartree): -473.811091
Internal energy at 298.15 K (Hartree): -473.803926
Enthalpy at 298.15 K (Hartree): -473.802981
Free energy at 298.15 K (Hartree): -473.842985
Heat capacity at 298.15 K (cal/mol K): 26.676
Atomization energy at 0 K (kcal/mol): -1442.1838544121
Atomization energy at 298.15 K (kcal/mol): -1450.1306283881
Atomization enthalpy at 298.15 K (kcal/mol): -1457.833928872
Atomization free energy at 298.15 K (kcal/mol): -1345.5499784481