Molecule SMILES: COCC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.42966, 1.0287, 0.97989
Dipole moment mu (Debye): 0.9918
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1289.114
Zero-point vibrational energy (Hartree): 0.171247
Internal energy at 0 K (Hartree): -403.078063
Internal energy at 298.15 K (Hartree): -403.069694
Enthalpy at 298.15 K (Hartree): -403.06875
Free energy at 298.15 K (Hartree): -403.111737
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1882.0350329441
Atomization energy at 298.15 K (kcal/mol): -1894.5588575661
Atomization enthalpy at 298.15 K (kcal/mol): -1905.820761589
Atomization free energy at 298.15 K (kcal/mol): -1746.917285028