Molecule SMILES: N#CC1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.23816, 1.35597, 1.29846
Dipole moment mu (Debye): 2.7837
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 975.8828
Zero-point vibrational energy (Hartree): 0.127063
Internal energy at 0 K (Hartree): -400.718338
Internal energy at 298.15 K (Hartree): -400.711957
Enthalpy at 298.15 K (Hartree): -400.711013
Free energy at 298.15 K (Hartree): -400.749166
Heat capacity at 298.15 K (cal/mol K): 25.865
Atomization energy at 0 K (kcal/mol): -1656.9895977471
Atomization energy at 298.15 K (kcal/mol): -1667.206699285
Atomization enthalpy at 298.15 K (kcal/mol): -1676.096619288
Atomization free energy at 298.15 K (kcal/mol): -1546.827882761