Molecule SMILES: N#CCC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.55338, 0.87296, 0.81516
Dipole moment mu (Debye): 5.277
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1420.7699
Zero-point vibrational energy (Hartree): 0.146898
Internal energy at 0 K (Hartree): -401.931068
Internal energy at 298.15 K (Hartree): -401.922498
Enthalpy at 298.15 K (Hartree): -401.921554
Free energy at 298.15 K (Hartree): -401.965321
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1790.136967403
Atomization energy at 298.15 K (kcal/mol): -1800.7575572281
Atomization enthalpy at 298.15 K (kcal/mol): -1810.833469241
Atomization free energy at 298.15 K (kcal/mol): -1668.7535089701