Molecule SMILES: COCC12CCC1N2C
Rotational constants A, B, C (GHz): 3.33456, 1.00005, 0.88982
Dipole moment mu (Debye): 0.6114
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1429.6557
Zero-point vibrational energy (Hartree): 0.192871
Internal energy at 0 K (Hartree): -404.289418
Internal energy at 298.15 K (Hartree): -404.27969
Enthalpy at 298.15 K (Hartree): -404.278746
Free energy at 298.15 K (Hartree): -404.324347
Heat capacity at 298.15 K (cal/mol K): 35.65
Atomization energy at 0 K (kcal/mol): -2014.3195777251
Atomization energy at 298.15 K (kcal/mol): -2027.7677231041
Atomization enthalpy at 298.15 K (kcal/mol): -2040.215619137
Atomization free energy at 298.15 K (kcal/mol): -1866.6183918321