Molecule SMILES: CC12C3CN1CC2OC3
Rotational constants A, B, C (GHz): 2.27452, 1.87938, 1.82526
Dipole moment mu (Debye): 1.2864
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 940.2547
Zero-point vibrational energy (Hartree): 0.172752
Internal energy at 0 K (Hartree): -403.113459
Internal energy at 298.15 K (Hartree): -403.105959
Enthalpy at 298.15 K (Hartree): -403.105015
Free energy at 298.15 K (Hartree): -403.145144
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1904.246341508
Atomization energy at 298.15 K (kcal/mol): -1917.315471451
Atomization enthalpy at 298.15 K (kcal/mol): -1928.577375474
Atomization free energy at 298.15 K (kcal/mol): -1767.8804781911