Molecule SMILES: N#CC1CC1OC1CC1
Rotational constants A, B, C (GHz): 2.89908, 1.08904, 0.88936
Dipole moment mu (Debye): 4.2803
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1332.3918
Zero-point vibrational energy (Hartree): 0.146775
Internal energy at 0 K (Hartree): -401.920847
Internal energy at 298.15 K (Hartree): -401.912151
Enthalpy at 298.15 K (Hartree): -401.911207
Free energy at 298.15 K (Hartree): -401.955148
Heat capacity at 298.15 K (cal/mol K): 32.057
Atomization energy at 0 K (kcal/mol): -1783.723197914
Atomization energy at 298.15 K (kcal/mol): -1794.264721605
Atomization enthalpy at 298.15 K (kcal/mol): -1804.340633618
Atomization free energy at 298.15 K (kcal/mol): -1662.369859913