Molecule SMILES: N#CC12OC3C1CC23
Rotational constants A, B, C (GHz): 4.25345, 2.03206, 1.651
Dipole moment mu (Debye): 4.5716
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 762.4169
Zero-point vibrational energy (Hartree): 0.095921
Internal energy at 0 K (Hartree): -361.373347
Internal energy at 298.15 K (Hartree): -361.367402
Enthalpy at 298.15 K (Hartree): -361.366458
Free energy at 298.15 K (Hartree): -361.403397
Heat capacity at 298.15 K (cal/mol K): 23.073
Atomization energy at 0 K (kcal/mol): -1344.69531119
Atomization energy at 298.15 K (kcal/mol): -1352.519720911
Atomization enthalpy at 298.15 K (kcal/mol): -1359.631280408
Atomization free energy at 298.15 K (kcal/mol): -1256.543474379