Molecule SMILES: COC1CCC1OC=N
Rotational constants A, B, C (GHz): 2.10744, 1.34995, 0.91171
Dipole moment mu (Debye): 4.0842
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1327.784
Zero-point vibrational energy (Hartree): 0.16967
Internal energy at 0 K (Hartree): -440.255846
Internal energy at 298.15 K (Hartree): -440.246265
Enthalpy at 298.15 K (Hartree): -440.245321
Free energy at 298.15 K (Hartree): -440.291034
Heat capacity at 298.15 K (cal/mol K): 34.13
Atomization energy at 0 K (kcal/mol): -1856.9196127281
Atomization energy at 298.15 K (kcal/mol): -1868.6822689331
Atomization enthalpy at 298.15 K (kcal/mol): -1879.944172956
Atomization free energy at 298.15 K (kcal/mol): -1722.4958897661