Molecule SMILES: CN1C2C3(C)CC1C23O
Rotational constants A, B, C (GHz): 2.51966, 1.57657, 1.30446
Dipole moment mu (Debye): 0.5807
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1083.8469
Zero-point vibrational energy (Hartree): 0.169874
Internal energy at 0 K (Hartree): -403.074568
Internal energy at 298.15 K (Hartree): -403.065868
Enthalpy at 298.15 K (Hartree): -403.064924
Free energy at 298.15 K (Hartree): -403.107186
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -1879.841888989
Atomization energy at 298.15 K (kcal/mol): -1892.1580081321
Atomization enthalpy at 298.15 K (kcal/mol): -1903.419912155
Atomization free energy at 298.15 K (kcal/mol): -1744.0614915691