Molecule SMILES: N#CCOC1C2CCC12
Rotational constants A, B, C (GHz): 3.07443, 1.25676, 1.06547
Dipole moment mu (Debye): 2.9837
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1162.8753
Zero-point vibrational energy (Hartree): 0.147856
Internal energy at 0 K (Hartree): -401.913067
Internal energy at 298.15 K (Hartree): -401.904734
Enthalpy at 298.15 K (Hartree): -401.90379
Free energy at 298.15 K (Hartree): -401.946889
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1778.841177894
Atomization energy at 298.15 K (kcal/mol): -1789.610487352
Atomization enthalpy at 298.15 K (kcal/mol): -1799.686399365
Atomization free energy at 298.15 K (kcal/mol): -1657.187263082