Molecule SMILES: CC1CC23NC4C2OC134
Rotational constants A, B, C (GHz): 2.99122, 1.77296, 1.58065
Dipole moment mu (Debye): 1.198
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 926.0836
Zero-point vibrational energy (Hartree): 0.147126
Internal energy at 0 K (Hartree): -401.76871
Internal energy at 298.15 K (Hartree): -401.761532
Enthalpy at 298.15 K (Hartree): -401.760587
Free energy at 298.15 K (Hartree): -401.799851
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1688.255861181
Atomization energy at 298.15 K (kcal/mol): -1699.749943534
Atomization enthalpy at 298.15 K (kcal/mol): -1709.825228038
Atomization free energy at 298.15 K (kcal/mol): -1564.91959474