Molecule SMILES: COCC1CC2NC12C
Rotational constants A, B, C (GHz): 3.27513, 0.93662, 0.84751
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1484.168
Zero-point vibrational energy (Hartree): 0.193314
Internal energy at 0 K (Hartree): -404.296631
Internal energy at 298.15 K (Hartree): -404.286941
Enthalpy at 298.15 K (Hartree): -404.285996
Free energy at 298.15 K (Hartree): -404.331506
Heat capacity at 298.15 K (cal/mol K): 35.732
Atomization energy at 0 K (kcal/mol): -2018.8458001421
Atomization energy at 298.15 K (kcal/mol): -2032.317790863
Atomization enthalpy at 298.15 K (kcal/mol): -2044.765059387
Atomization free energy at 298.15 K (kcal/mol): -1871.1107287631