Molecule SMILES: O=C1NC2C3CC(=C1)C23
Rotational constants A, B, C (GHz): 3.88303, 1.55733, 1.26971
Dipole moment mu (Debye): 4.2121
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 965.9303
Zero-point vibrational energy (Hartree): 0.12637
Internal energy at 0 K (Hartree): -400.695821
Internal energy at 298.15 K (Hartree): -400.689231
Enthalpy at 298.15 K (Hartree): -400.688287
Free energy at 298.15 K (Hartree): -400.726574
Heat capacity at 298.15 K (cal/mol K): 27.13
Atomization energy at 0 K (kcal/mol): -1642.859977594
Atomization energy at 298.15 K (kcal/mol): -1652.9459297511
Atomization enthalpy at 298.15 K (kcal/mol): -1661.835849754
Atomization free energy at 298.15 K (kcal/mol): -1532.6511994331