Molecule SMILES: COC1(C#N)C(C)C1N
Rotational constants A, B, C (GHz): 2.0505, 1.40602, 1.18213
Dipole moment mu (Debye): 4.1613
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1178.8647
Zero-point vibrational energy (Hartree): 0.157612
Internal energy at 0 K (Hartree): -419.185848
Internal energy at 298.15 K (Hartree): -419.175601
Enthalpy at 298.15 K (Hartree): -419.174657
Free energy at 298.15 K (Hartree): -419.220804
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -1801.0669191651
Atomization energy at 298.15 K (kcal/mol): -1811.523101632
Atomization enthalpy at 298.15 K (kcal/mol): -1822.19200965
Atomization free energy at 298.15 K (kcal/mol): -1673.131011754