Molecule SMILES: CC1C2OC2CN2CC12
Rotational constants A, B, C (GHz): 2.37088, 1.94368, 1.34209
Dipole moment mu (Debye): 1.5135
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1017.6565
Zero-point vibrational energy (Hartree): 0.172751
Internal energy at 0 K (Hartree): -403.112673
Internal energy at 298.15 K (Hartree): -403.10496
Enthalpy at 298.15 K (Hartree): -403.104016
Free energy at 298.15 K (Hartree): -403.144494
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1903.753119434
Atomization energy at 298.15 K (kcal/mol): -1916.68858996
Atomization enthalpy at 298.15 K (kcal/mol): -1927.950493983
Atomization free energy at 298.15 K (kcal/mol): -1767.472597341