Molecule SMILES: N#CC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.59688, 1.69245, 1.33396
Dipole moment mu (Debye): 5.5222
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 916.8836
Zero-point vibrational energy (Hartree): 0.118999
Internal energy at 0 K (Hartree): -362.637192
Internal energy at 298.15 K (Hartree): -362.629822
Enthalpy at 298.15 K (Hartree): -362.628878
Free energy at 298.15 K (Hartree): -362.669337
Heat capacity at 298.15 K (cal/mol K): 26.714
Atomization energy at 0 K (kcal/mol): -1509.9178033811
Atomization energy at 298.15 K (kcal/mol): -1518.625118265
Atomization enthalpy at 298.15 K (kcal/mol): -1526.922669772
Atomization free energy at 298.15 K (kcal/mol): -1409.709636153