Molecule SMILES: CN1C(CCC1=O)C#N
Rotational constants A, B, C (GHz): 2.46303, 1.46126, 1.11465
Dipole moment mu (Debye): 3.5699
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1115.6064
Zero-point vibrational energy (Hartree): 0.137109
Internal energy at 0 K (Hartree): -418.069893
Internal energy at 298.15 K (Hartree): -418.061263
Enthalpy at 298.15 K (Hartree): -418.060318
Free energy at 298.15 K (Hartree): -418.103624
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1728.646732984
Atomization energy at 298.15 K (kcal/mol): -1738.3404920161
Atomization enthalpy at 298.15 K (kcal/mol): -1747.822780515
Atomization free energy at 298.15 K (kcal/mol): -1613.3130888201