Molecule SMILES: COC(=O)C12CCC1N2
Rotational constants A, B, C (GHz): 3.60622, 1.15483, 0.96518
Dipole moment mu (Debye): 3.1487
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1248.9196
Zero-point vibrational energy (Hartree): 0.147477
Internal energy at 0 K (Hartree): -439.072838
Internal energy at 298.15 K (Hartree): -439.064119
Enthalpy at 298.15 K (Hartree): -439.063175
Free energy at 298.15 K (Hartree): -439.107069
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1742.4230655701
Atomization energy at 298.15 K (kcal/mol): -1752.9495290451
Atomization enthalpy at 298.15 K (kcal/mol): -1763.025441058
Atomization free energy at 298.15 K (kcal/mol): -1620.7697782671