Molecule SMILES: N#CC1OC2CCCC12
Rotational constants A, B, C (GHz): 2.75633, 1.54002, 1.29948
Dipole moment mu (Debye): 4.2699
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1028.4579
Zero-point vibrational energy (Hartree): 0.150075
Internal energy at 0 K (Hartree): -401.961923
Internal energy at 298.15 K (Hartree): -401.954443
Enthalpy at 298.15 K (Hartree): -401.953499
Free energy at 298.15 K (Hartree): -401.994097
Heat capacity at 298.15 K (cal/mol K): 28.923
Atomization energy at 0 K (kcal/mol): -1809.498757598
Atomization energy at 298.15 K (kcal/mol): -1820.803332233
Atomization enthalpy at 298.15 K (kcal/mol): -1830.879244246
Atomization free energy at 298.15 K (kcal/mol): -1686.810707954