Molecule SMILES: CC1(C)C=C2CN3C2C13
Rotational constants A, B, C (GHz): 3.21665, 1.53034, 1.44921
Dipole moment mu (Debye): 1.0318
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1014.4297
Zero-point vibrational energy (Hartree): 0.170438
Internal energy at 0 K (Hartree): -365.893757
Internal energy at 298.15 K (Hartree): -365.885804
Enthalpy at 298.15 K (Hartree): -365.88486
Free energy at 298.15 K (Hartree): -365.92551
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1903.0572119531
Atomization energy at 298.15 K (kcal/mol): -1915.8427078281
Atomization enthalpy at 298.15 K (kcal/mol): -1927.104611851
Atomization free energy at 298.15 K (kcal/mol): -1766.9900429201