Molecule SMILES: N=C1CCC(O1)C#N
Rotational constants A, B, C (GHz): 4.01062, 1.58547, 1.38578
Dipole moment mu (Debye): 3.552
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 895.5916
Zero-point vibrational energy (Hartree): 0.108807
Internal energy at 0 K (Hartree): -378.753966
Internal energy at 298.15 K (Hartree): -378.747019
Enthalpy at 298.15 K (Hartree): -378.746075
Free energy at 298.15 K (Hartree): -378.785588
Heat capacity at 298.15 K (cal/mol K): 25.357
Atomization energy at 0 K (kcal/mol): -1434.590368003
Atomization energy at 298.15 K (kcal/mol): -1442.6739389411
Atomization enthalpy at 298.15 K (kcal/mol): -1450.378494443
Atomization free energy at 298.15 K (kcal/mol): -1340.431387535