Molecule SMILES: NC1COCOC1=O
Rotational constants A, B, C (GHz): 3.05849, 2.2056, 1.36237
Dipole moment mu (Debye): 2.468
Isotropic polarizability alpha (Bohr^3): 56.81
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 863.0721
Zero-point vibrational energy (Hartree): 0.120703
Internal energy at 0 K (Hartree): -436.958614
Internal energy at 298.15 K (Hartree): -436.95132
Enthalpy at 298.15 K (Hartree): -436.950376
Free energy at 298.15 K (Hartree): -436.990404
Heat capacity at 298.15 K (cal/mol K): 26.581
Atomization energy at 0 K (kcal/mol): -1438.2612956531
Atomization energy at 298.15 K (kcal/mol): -1447.015046203
Atomization enthalpy at 298.15 K (kcal/mol): -1455.31259771
Atomization free energy at 298.15 K (kcal/mol): -1337.318315386