Molecule SMILES: CC1=C2C3C(C2O)N3C1
Rotational constants A, B, C (GHz): 2.64058, 1.80901, 1.24885
Dipole moment mu (Debye): 1.1691
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1018.3664
Zero-point vibrational energy (Hartree): 0.146976
Internal energy at 0 K (Hartree): -401.826684
Internal energy at 298.15 K (Hartree): -401.818921
Enthalpy at 298.15 K (Hartree): -401.817977
Free energy at 298.15 K (Hartree): -401.858545
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1724.6350679471
Atomization energy at 298.15 K (kcal/mol): -1735.7620575351
Atomization enthalpy at 298.15 K (kcal/mol): -1745.837969548
Atomization free energy at 298.15 K (kcal/mol): -1601.7506079861