Molecule SMILES: CC1OC2C3C1C2N3C
Rotational constants A, B, C (GHz): 3.90347, 1.31167, 1.16106
Dipole moment mu (Debye): 1.9219
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1129.4524
Zero-point vibrational energy (Hartree): 0.171311
Internal energy at 0 K (Hartree): -403.077925
Internal energy at 298.15 K (Hartree): -403.070148
Enthalpy at 298.15 K (Hartree): -403.069204
Free energy at 298.15 K (Hartree): -403.109795
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1881.9484367021
Atomization energy at 298.15 K (kcal/mol): -1894.8437466521
Atomization enthalpy at 298.15 K (kcal/mol): -1906.105650675
Atomization free energy at 298.15 K (kcal/mol): -1745.6986625501