Molecule SMILES: O=C1CC=C2C3CN3C12
Rotational constants A, B, C (GHz): 3.04064, 1.73008, 1.29546
Dipole moment mu (Debye): 3.1275
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 963.397
Zero-point vibrational energy (Hartree): 0.124898
Internal energy at 0 K (Hartree): -400.68927
Internal energy at 298.15 K (Hartree): -400.682325
Enthalpy at 298.15 K (Hartree): -400.681381
Free energy at 298.15 K (Hartree): -400.720705
Heat capacity at 298.15 K (cal/mol K): 27.426
Atomization energy at 0 K (kcal/mol): -1638.7491661351
Atomization energy at 298.15 K (kcal/mol): -1648.612352597
Atomization enthalpy at 298.15 K (kcal/mol): -1657.5022726
Atomization free energy at 298.15 K (kcal/mol): -1528.968349112