Molecule SMILES: CCC12CC1C(=N)O2
Rotational constants A, B, C (GHz): 4.5684, 1.47234, 1.2803
Dipole moment mu (Debye): 3.08
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 993.1362
Zero-point vibrational energy (Hartree): 0.141857
Internal energy at 0 K (Hartree): -363.843812
Internal energy at 298.15 K (Hartree): -363.836166
Enthalpy at 298.15 K (Hartree): -363.835222
Free energy at 298.15 K (Hartree): -363.875835
Heat capacity at 298.15 K (cal/mol K): 28.866
Atomization energy at 0 K (kcal/mol): -1639.2310930471
Atomization energy at 298.15 K (kcal/mol): -1649.5423209351
Atomization enthalpy at 298.15 K (kcal/mol): -1659.025864452
Atomization free energy at 298.15 K (kcal/mol): -1525.5754079491