Molecule SMILES: CCC1(C)CC(O1)=NC
Rotational constants A, B, C (GHz): 2.94443, 1.01107, 0.91587
Dipole moment mu (Debye): 2.504
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1433.6361
Zero-point vibrational energy (Hartree): 0.191961
Internal energy at 0 K (Hartree): -404.364297
Internal energy at 298.15 K (Hartree): -404.353945
Enthalpy at 298.15 K (Hartree): -404.353
Free energy at 298.15 K (Hartree): -404.399894
Heat capacity at 298.15 K (cal/mol K): 37.651
Atomization energy at 0 K (kcal/mol): -2061.3068241361
Atomization energy at 298.15 K (kcal/mol): -2074.3634038991
Atomization enthalpy at 298.15 K (kcal/mol): -2086.810672423
Atomization free energy at 298.15 K (kcal/mol): -1914.0248142551