Molecule SMILES: CC1CCCOC=N1
Rotational constants A, B, C (GHz): 3.36432, 1.81214, 1.25783
Dipole moment mu (Debye): 2.1432
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 991.6754
Zero-point vibrational energy (Hartree): 0.166971
Internal energy at 0 K (Hartree): -365.076047
Internal energy at 298.15 K (Hartree): -365.068245
Enthalpy at 298.15 K (Hartree): -365.067301
Free energy at 298.15 K (Hartree): -365.108414
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1784.6180257481
Atomization energy at 298.15 K (kcal/mol): -1796.6084677201
Atomization enthalpy at 298.15 K (kcal/mol): -1807.278003247
Atomization free energy at 298.15 K (kcal/mol): -1657.807241974