Molecule SMILES: N#CCOC1CC2CC12
Rotational constants A, B, C (GHz): 3.67725, 1.05293, 0.92312
Dipole moment mu (Debye): 3.3035
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1276.6046
Zero-point vibrational energy (Hartree): 0.147733
Internal energy at 0 K (Hartree): -401.916222
Internal energy at 298.15 K (Hartree): -401.907885
Enthalpy at 298.15 K (Hartree): -401.906941
Free energy at 298.15 K (Hartree): -401.950162
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1780.820968789
Atomization energy at 298.15 K (kcal/mol): -1791.587768211
Atomization enthalpy at 298.15 K (kcal/mol): -1801.663680224
Atomization free energy at 298.15 K (kcal/mol): -1659.241100039