Molecule SMILES: CC(C)(O)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.00889, 1.02588, 0.91815
Dipole moment mu (Debye): 1.5802
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1334.6084
Zero-point vibrational energy (Hartree): 0.143539
Internal energy at 0 K (Hartree): -476.254262
Internal energy at 298.15 K (Hartree): -476.243879
Enthalpy at 298.15 K (Hartree): -476.242934
Free energy at 298.15 K (Hartree): -476.290009
Heat capacity at 298.15 K (cal/mol K): 36.615
Atomization energy at 0 K (kcal/mol): -1719.5924056231
Atomization energy at 298.15 K (kcal/mol): -1729.0740666131
Atomization enthalpy at 298.15 K (kcal/mol): -1739.1493511171
Atomization free energy at 298.15 K (kcal/mol): -1598.634398292