Molecule SMILES: N#CC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.33164, 1.8162, 1.35337
Dipole moment mu (Debye): 1.5424
Isotropic polarizability alpha (Bohr^3): 62.33
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 888.4617
Zero-point vibrational energy (Hartree): 0.107277
Internal energy at 0 K (Hartree): -378.674828
Internal energy at 298.15 K (Hartree): -378.667518
Enthalpy at 298.15 K (Hartree): -378.666574
Free energy at 298.15 K (Hartree): -378.706788
Heat capacity at 298.15 K (cal/mol K): 26.336
Atomization energy at 0 K (kcal/mol): -1384.930560761
Atomization energy at 298.15 K (kcal/mol): -1392.786345932
Atomization enthalpy at 298.15 K (kcal/mol): -1400.490901434
Atomization free energy at 298.15 K (kcal/mol): -1290.983678335