Molecule SMILES: N#CCC1CCC11CO1
Rotational constants A, B, C (GHz): 3.4141, 1.00376, 0.84756
Dipole moment mu (Debye): 3.614
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1341.7648
Zero-point vibrational energy (Hartree): 0.147345
Internal energy at 0 K (Hartree): -401.932718
Internal energy at 298.15 K (Hartree): -401.924196
Enthalpy at 298.15 K (Hartree): -401.923251
Free energy at 298.15 K (Hartree): -401.966557
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -1791.1723572531
Atomization energy at 298.15 K (kcal/mol): -1801.8230675101
Atomization enthalpy at 298.15 K (kcal/mol): -1811.898352014
Atomization free energy at 298.15 K (kcal/mol): -1669.5291100941