Molecule SMILES: N#CC1OC2CC12
Rotational constants A, B, C (GHz): 6.2261, 2.22005, 1.98349
Dipole moment mu (Debye): 4.3914
Isotropic polarizability alpha (Bohr^3): 53.83
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 644.3032
Zero-point vibrational energy (Hartree): 0.090567
Internal energy at 0 K (Hartree): -323.334482
Internal energy at 298.15 K (Hartree): -323.328732
Enthalpy at 298.15 K (Hartree): -323.327787
Free energy at 298.15 K (Hartree): -323.364076
Heat capacity at 298.15 K (cal/mol K): 21.212
Atomization energy at 0 K (kcal/mol): -1224.155224853
Atomization energy at 298.15 K (kcal/mol): -1231.212818576
Atomization enthalpy at 298.15 K (kcal/mol): -1237.731382068
Atomization free energy at 298.15 K (kcal/mol): -1144.844362343