Molecule SMILES: O=CC12C3OC1C1C3N21
Rotational constants A, B, C (GHz): 3.47664, 1.70048, 1.47079
Dipole moment mu (Debye): 2.4742
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 874.7247
Zero-point vibrational energy (Hartree): 0.100835
Internal energy at 0 K (Hartree): -436.584098
Internal energy at 298.15 K (Hartree): -436.577636
Enthalpy at 298.15 K (Hartree): -436.576692
Free energy at 298.15 K (Hartree): -436.615535
Heat capacity at 298.15 K (cal/mol K): 24.663
Atomization energy at 0 K (kcal/mol): -1436.4195567381
Atomization energy at 298.15 K (kcal/mol): -1444.80809705
Atomization enthalpy at 298.15 K (kcal/mol): -1452.512025043
Atomization free energy at 298.15 K (kcal/mol): -1339.7549328331