Molecule SMILES: CC12COC(=O)C1N2
Rotational constants A, B, C (GHz): 4.31808, 1.77809, 1.50884
Dipole moment mu (Debye): 3.9447
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 846.6625
Zero-point vibrational energy (Hartree): 0.120042
Internal energy at 0 K (Hartree): -399.820875
Internal energy at 298.15 K (Hartree): -399.813997
Enthalpy at 298.15 K (Hartree): -399.813053
Free energy at 298.15 K (Hartree): -399.851817
Heat capacity at 298.15 K (cal/mol K): 25.935
Atomization energy at 0 K (kcal/mol): -1488.5046862651
Atomization energy at 298.15 K (kcal/mol): -1497.520108068
Atomization enthalpy at 298.15 K (kcal/mol): -1505.8176595751
Atomization free energy at 298.15 K (kcal/mol): -1387.285602038