Molecule SMILES: N#CC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.17849, 2.088, 1.72704
Dipole moment mu (Debye): 5.9239
Isotropic polarizability alpha (Bohr^3): 61.2
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 743.5055
Zero-point vibrational energy (Hartree): 0.095677
Internal energy at 0 K (Hartree): -361.383936
Internal energy at 298.15 K (Hartree): -361.37783
Enthalpy at 298.15 K (Hartree): -361.376885
Free energy at 298.15 K (Hartree): -361.414078
Heat capacity at 298.15 K (cal/mol K): 23.647
Atomization energy at 0 K (kcal/mol): -1351.340003991
Atomization energy at 298.15 K (kcal/mol): -1359.0633847631
Atomization enthalpy at 298.15 K (kcal/mol): -1366.174316751
Atomization free energy at 298.15 K (kcal/mol): -1263.245898008