Molecule SMILES: CN1C2C3CC3C1C2O
Rotational constants A, B, C (GHz): 2.6887, 1.72379, 1.33885
Dipole moment mu (Debye): 1.9682
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1019.9832
Zero-point vibrational energy (Hartree): 0.172764
Internal energy at 0 K (Hartree): -403.07798
Internal energy at 298.15 K (Hartree): -403.070436
Enthalpy at 298.15 K (Hartree): -403.069492
Free energy at 298.15 K (Hartree): -403.109469
Heat capacity at 298.15 K (cal/mol K): 31.349
Atomization energy at 0 K (kcal/mol): -1881.9829496971
Atomization energy at 298.15 K (kcal/mol): -1895.024469244
Atomization enthalpy at 298.15 K (kcal/mol): -1906.286373267
Atomization free energy at 298.15 K (kcal/mol): -1745.494094616