Molecule SMILES: O=C1OC(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.27448, 1.38756, 1.11207
Dipole moment mu (Debye): 4.6465
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1041.5765
Zero-point vibrational energy (Hartree): 0.10211
Internal energy at 0 K (Hartree): -436.722004
Internal energy at 298.15 K (Hartree): -436.714834
Enthalpy at 298.15 K (Hartree): -436.71389
Free energy at 298.15 K (Hartree): -436.754028
Heat capacity at 298.15 K (cal/mol K): 26.737
Atomization energy at 0 K (kcal/mol): -1522.9568128921
Atomization energy at 298.15 K (kcal/mol): -1530.901076832
Atomization enthalpy at 298.15 K (kcal/mol): -1538.605004825
Atomization free energy at 298.15 K (kcal/mol): -1426.66053677