Molecule SMILES: CC(CO)N=C(N)C#N
Rotational constants A, B, C (GHz): 2.81244, 0.93593, 0.78149
Dipole moment mu (Debye): 5.1189
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1463.9841
Zero-point vibrational energy (Hartree): 0.146221
Internal energy at 0 K (Hartree): -435.276038
Internal energy at 298.15 K (Hartree): -435.265873
Enthalpy at 298.15 K (Hartree): -435.264929
Free energy at 298.15 K (Hartree): -435.311406
Heat capacity at 298.15 K (cal/mol K): 36.461
Atomization energy at 0 K (kcal/mol): -1709.0577845311
Atomization energy at 298.15 K (kcal/mol): -1718.676242483
Atomization enthalpy at 298.15 K (kcal/mol): -1728.752154496
Atomization free energy at 298.15 K (kcal/mol): -1587.757784795