Molecule SMILES: O=CCN1CCC1C#N
Rotational constants A, B, C (GHz): 2.98591, 0.94182, 0.76083
Dipole moment mu (Debye): 3.4419
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1439.3719
Zero-point vibrational energy (Hartree): 0.134694
Internal energy at 0 K (Hartree): -417.996847
Internal energy at 298.15 K (Hartree): -417.987885
Enthalpy at 298.15 K (Hartree): -417.98694
Free energy at 298.15 K (Hartree): -418.031854
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1682.80971057
Atomization energy at 298.15 K (kcal/mol): -1692.295136614
Atomization enthalpy at 298.15 K (kcal/mol): -1701.777425113
Atomization free energy at 298.15 K (kcal/mol): -1568.27676789