Molecule SMILES: C1CC1(C#N)OC(=O)N
Rotational constants A, B, C (GHz): 2.56434, 1.3274, 1.09421
Dipole moment mu (Debye): 4.8921
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1131.5462
Zero-point vibrational energy (Hartree): 0.11148
Internal energy at 0 K (Hartree): -453.981374
Internal energy at 298.15 K (Hartree): -453.97255
Enthalpy at 298.15 K (Hartree): -453.971606
Free energy at 298.15 K (Hartree): -454.015421
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1536.7670309641
Atomization energy at 298.15 K (kcal/mol): -1544.561320253
Atomization enthalpy at 298.15 K (kcal/mol): -1552.858244251
Atomization free energy at 298.15 K (kcal/mol): -1434.746617744