Molecule SMILES: COCC12CCC1(C)N2
Rotational constants A, B, C (GHz): 2.94096, 1.13839, 0.95212
Dipole moment mu (Debye): 2.4681
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1348.5291
Zero-point vibrational energy (Hartree): 0.193369
Internal energy at 0 K (Hartree): -404.301817
Internal energy at 298.15 K (Hartree): -404.292121
Enthalpy at 298.15 K (Hartree): -404.291176
Free energy at 298.15 K (Hartree): -404.336342
Heat capacity at 298.15 K (cal/mol K): 36.009
Atomization energy at 0 K (kcal/mol): -2022.1000618161
Atomization energy at 298.15 K (kcal/mol): -2035.568287483
Atomization enthalpy at 298.15 K (kcal/mol): -2048.015556007
Atomization free energy at 298.15 K (kcal/mol): -1874.145362287