Molecule SMILES: CN1C2C1C1(C)CC2O1
Rotational constants A, B, C (GHz): 3.09083, 1.50895, 1.25479
Dipole moment mu (Debye): 2.6111
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1086.3354
Zero-point vibrational energy (Hartree): 0.170623
Internal energy at 0 K (Hartree): -403.08232
Internal energy at 298.15 K (Hartree): -403.074418
Enthalpy at 298.15 K (Hartree): -403.073474
Free energy at 298.15 K (Hartree): -403.114112
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1884.706338757
Atomization energy at 298.15 K (kcal/mol): -1897.523210082
Atomization enthalpy at 298.15 K (kcal/mol): -1908.785114105
Atomization free energy at 298.15 K (kcal/mol): -1748.407618903