Molecule SMILES: CC1(CCN1C=O)C#N
Rotational constants A, B, C (GHz): 2.27242, 1.33025, 1.14586
Dipole moment mu (Debye): 4.7087
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1152.3755
Zero-point vibrational energy (Hartree): 0.135084
Internal energy at 0 K (Hartree): -418.032193
Internal energy at 298.15 K (Hartree): -418.023077
Enthalpy at 298.15 K (Hartree): -418.022133
Free energy at 298.15 K (Hartree): -418.066831
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1704.989643684
Atomization energy at 298.15 K (kcal/mol): -1714.3784333421
Atomization enthalpy at 298.15 K (kcal/mol): -1723.86134935
Atomization free energy at 298.15 K (kcal/mol): -1590.225150183