Molecule SMILES: N#CC1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.61556, 1.37411, 1.23234
Dipole moment mu (Debye): 4.1598
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1047.2218
Zero-point vibrational energy (Hartree): 0.149336
Internal energy at 0 K (Hartree): -364.708507
Internal energy at 298.15 K (Hartree): -364.701447
Enthalpy at 298.15 K (Hartree): -364.700503
Free energy at 298.15 K (Hartree): -364.739821
Heat capacity at 298.15 K (cal/mol K): 28.792
Atomization energy at 0 K (kcal/mol): -1787.153789617
Atomization energy at 298.15 K (kcal/mol): -1798.722545541
Atomization enthalpy at 298.15 K (kcal/mol): -1808.798457554
Atomization free energy at 298.15 K (kcal/mol): -1664.182105905