Molecule SMILES: NC1C2OC2COC1=O
Rotational constants A, B, C (GHz): 2.46415, 1.86791, 1.22765
Dipole moment mu (Debye): 3.8612
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 992.9095
Zero-point vibrational energy (Hartree): 0.125604
Internal energy at 0 K (Hartree): -475.030393
Internal energy at 298.15 K (Hartree): -475.022654
Enthalpy at 298.15 K (Hartree): -475.02171
Free energy at 298.15 K (Hartree): -475.062881
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1579.4552132161
Atomization energy at 298.15 K (kcal/mol): -1588.818902514
Atomization enthalpy at 298.15 K (kcal/mol): -1597.708822517
Atomization free energy at 298.15 K (kcal/mol): -1469.8231158261