Molecule SMILES: CC1OC2C3NC12C=C3
Rotational constants A, B, C (GHz): 3.59724, 1.52139, 1.43491
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 976.3676
Zero-point vibrational energy (Hartree): 0.147776
Internal energy at 0 K (Hartree): -401.792346
Internal energy at 298.15 K (Hartree): -401.785167
Enthalpy at 298.15 K (Hartree): -401.784223
Free energy at 298.15 K (Hartree): -401.823422
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1703.0876639051
Atomization energy at 298.15 K (kcal/mol): -1714.581118749
Atomization enthalpy at 298.15 K (kcal/mol): -1724.657030762
Atomization free energy at 298.15 K (kcal/mol): -1579.710609379