Molecule SMILES: N#CC1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.3108, 1.38194, 1.32099
Dipole moment mu (Debye): 5.1004
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 973.4367
Zero-point vibrational energy (Hartree): 0.126839
Internal energy at 0 K (Hartree): -400.717318
Internal energy at 298.15 K (Hartree): -400.710898
Enthalpy at 298.15 K (Hartree): -400.709954
Free energy at 298.15 K (Hartree): -400.748181
Heat capacity at 298.15 K (cal/mol K): 25.931
Atomization energy at 0 K (kcal/mol): -1656.349538567
Atomization energy at 298.15 K (kcal/mol): -1666.542167254
Atomization enthalpy at 298.15 K (kcal/mol): -1675.432087257
Atomization free energy at 298.15 K (kcal/mol): -1546.209786396