Molecule SMILES: O=CC(CC1CN1)C#N
Rotational constants A, B, C (GHz): 2.41267, 1.11587, 0.8081
Dipole moment mu (Debye): 2.5575
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1373.6348
Zero-point vibrational energy (Hartree): 0.134781
Internal energy at 0 K (Hartree): -417.995007
Internal energy at 298.15 K (Hartree): -417.985779
Enthalpy at 298.15 K (Hartree): -417.984835
Free energy at 298.15 K (Hartree): -418.030384
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1681.6550940101
Atomization energy at 298.15 K (kcal/mol): -1690.97360266
Atomization enthalpy at 298.15 K (kcal/mol): -1700.456518668
Atomization free energy at 298.15 K (kcal/mol): -1567.3543296601