Molecule SMILES: NC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 3.75991, 2.07096, 1.57103
Dipole moment mu (Debye): 4.1935
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 795.9314
Zero-point vibrational energy (Hartree): 0.107528
Internal energy at 0 K (Hartree): -378.648712
Internal energy at 298.15 K (Hartree): -378.641819
Enthalpy at 298.15 K (Hartree): -378.640875
Free energy at 298.15 K (Hartree): -378.679528
Heat capacity at 298.15 K (cal/mol K): 26.328
Atomization energy at 0 K (kcal/mol): -1368.542535717
Atomization energy at 298.15 K (kcal/mol): -1376.659992141
Atomization enthalpy at 298.15 K (kcal/mol): -1384.364547643
Atomization free energy at 298.15 K (kcal/mol): -1273.877782995