Molecule SMILES: CC(CO)NCC#N
Rotational constants A, B, C (GHz): 3.7746, 0.99851, 0.89534
Dipole moment mu (Debye): 5.2763
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1305.3683
Zero-point vibrational energy (Hartree): 0.152834
Internal energy at 0 K (Hartree): -381.116423
Internal energy at 298.15 K (Hartree): -381.106958
Enthalpy at 298.15 K (Hartree): -381.106014
Free energy at 298.15 K (Hartree): -381.151405
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1661.350157788
Atomization energy at 298.15 K (kcal/mol): -1671.40787204
Atomization enthalpy at 298.15 K (kcal/mol): -1681.484411562
Atomization free energy at 298.15 K (kcal/mol): -1542.557684016