Molecule SMILES: N#CC12OC1C1CC21
Rotational constants A, B, C (GHz): 5.24009, 1.69234, 1.52458
Dipole moment mu (Debye): 4.3104
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 812.5481
Zero-point vibrational energy (Hartree): 0.095412
Internal energy at 0 K (Hartree): -361.389418
Internal energy at 298.15 K (Hartree): -361.383223
Enthalpy at 298.15 K (Hartree): -361.382279
Free energy at 298.15 K (Hartree): -361.419633
Heat capacity at 298.15 K (cal/mol K): 24.125
Atomization energy at 0 K (kcal/mol): -1354.780008329
Atomization energy at 298.15 K (kcal/mol): -1362.4475408
Atomization enthalpy at 298.15 K (kcal/mol): -1369.559100297
Atomization free energy at 298.15 K (kcal/mol): -1266.731710503