Molecule SMILES: COCC12CC1C1NC21
Rotational constants A, B, C (GHz): 3.71376, 1.05967, 0.95639
Dipole moment mu (Debye): 1.3676
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1310.4491
Zero-point vibrational energy (Hartree): 0.17026
Internal energy at 0 K (Hartree): -403.044641
Internal energy at 298.15 K (Hartree): -403.036061
Enthalpy at 298.15 K (Hartree): -403.035117
Free energy at 298.15 K (Hartree): -403.07826
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1861.0624271461
Atomization energy at 298.15 K (kcal/mol): -1873.4538473691
Atomization enthalpy at 298.15 K (kcal/mol): -1884.715751392
Atomization free energy at 298.15 K (kcal/mol): -1725.9101662351