Molecule SMILES: N#CC12CCC(CC1)C2
Rotational constants A, B, C (GHz): 3.13624, 1.40219, 1.25194
Dipole moment mu (Debye): 4.4066
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1075.2973
Zero-point vibrational energy (Hartree): 0.175165
Internal energy at 0 K (Hartree): -366.061042
Internal energy at 298.15 K (Hartree): -366.053599
Enthalpy at 298.15 K (Hartree): -366.052654
Free energy at 298.15 K (Hartree): -366.092752
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -2008.030055018
Atomization energy at 298.15 K (kcal/mol): -2021.1355804831
Atomization enthalpy at 298.15 K (kcal/mol): -2032.396856997
Atomization free energy at 298.15 K (kcal/mol): -1871.935903098