Molecule SMILES: CC1(O)C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.00045, 1.76301, 1.52313
Dipole moment mu (Debye): 2.7399
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 929.5983
Zero-point vibrational energy (Hartree): 0.147867
Internal energy at 0 K (Hartree): -401.900952
Internal energy at 298.15 K (Hartree): -401.893461
Enthalpy at 298.15 K (Hartree): -401.892517
Free energy at 298.15 K (Hartree): -401.932215
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1771.2389063591
Atomization energy at 298.15 K (kcal/mol): -1782.536578395
Atomization enthalpy at 298.15 K (kcal/mol): -1792.612490408
Atomization free energy at 298.15 K (kcal/mol): -1647.979196016