Molecule SMILES: O=C1OC2CCC12C#N
Rotational constants A, B, C (GHz): 2.24888, 1.79101, 1.26014
Dipole moment mu (Debye): 4.9719
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2948
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 989.7345
Zero-point vibrational energy (Hartree): 0.101654
Internal energy at 0 K (Hartree): -436.705416
Internal energy at 298.15 K (Hartree): -436.698075
Enthalpy at 298.15 K (Hartree): -436.697131
Free energy at 298.15 K (Hartree): -436.737553
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1512.5476936001
Atomization energy at 298.15 K (kcal/mol): -1520.384653501
Atomization enthalpy at 298.15 K (kcal/mol): -1528.088581494
Atomization free energy at 298.15 K (kcal/mol): -1416.322325995