Molecule SMILES: CC(CN)(OC=N)C#N
Rotational constants A, B, C (GHz): 1.96791, 1.25709, 1.12299
Dipole moment mu (Debye): 3.1604
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1233.74
Zero-point vibrational energy (Hartree): 0.145671
Internal energy at 0 K (Hartree): -435.265051
Internal energy at 298.15 K (Hartree): -435.254798
Enthalpy at 298.15 K (Hartree): -435.253854
Free energy at 298.15 K (Hartree): -435.300356
Heat capacity at 298.15 K (cal/mol K): 36.178
Atomization energy at 0 K (kcal/mol): -1702.1633431481
Atomization energy at 298.15 K (kcal/mol): -1711.726580308
Atomization enthalpy at 298.15 K (kcal/mol): -1721.802492321
Atomization free energy at 298.15 K (kcal/mol): -1580.823810345