Molecule SMILES: N#CC1(CN1)C1CCN1
Rotational constants A, B, C (GHz): 2.49718, 1.45837, 1.16176
Dipole moment mu (Debye): 1.851
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1114.3556
Zero-point vibrational energy (Hartree): 0.149224
Internal energy at 0 K (Hartree): -398.08604
Internal energy at 298.15 K (Hartree): -398.0776
Enthalpy at 298.15 K (Hartree): -398.076656
Free energy at 298.15 K (Hartree): -398.119585
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1726.508182312
Atomization energy at 298.15 K (kcal/mol): -1737.2097207981
Atomization enthalpy at 298.15 K (kcal/mol): -1747.285632811
Atomization free energy at 298.15 K (kcal/mol): -1604.320257341