Molecule SMILES: CC1(CO)OCOC1=N
Rotational constants A, B, C (GHz): 2.43853, 1.46517, 1.20726
Dipole moment mu (Debye): 2.6537
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1092.5097
Zero-point vibrational energy (Hartree): 0.147191
Internal energy at 0 K (Hartree): -476.235077
Internal energy at 298.15 K (Hartree): -476.226134
Enthalpy at 298.15 K (Hartree): -476.22519
Free energy at 298.15 K (Hartree): -476.268795
Heat capacity at 298.15 K (cal/mol K): 32.899
Atomization energy at 0 K (kcal/mol): -1707.5536454581
Atomization energy at 298.15 K (kcal/mol): -1717.938919408
Atomization enthalpy at 298.15 K (kcal/mol): -1728.0148314211
Atomization free energy at 298.15 K (kcal/mol): -1585.322422366