Molecule SMILES: NC1(CC1)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.69968, 1.0162, 0.85383
Dipole moment mu (Debye): 0.4823
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1340.7616
Zero-point vibrational energy (Hartree): 0.13521
Internal energy at 0 K (Hartree): -455.158749
Internal energy at 298.15 K (Hartree): -455.149582
Enthalpy at 298.15 K (Hartree): -455.148637
Free energy at 298.15 K (Hartree): -455.193403
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1647.728819925
Atomization energy at 298.15 K (kcal/mol): -1657.084979115
Atomization enthalpy at 298.15 K (kcal/mol): -1666.567267614
Atomization free energy at 298.15 K (kcal/mol): -1532.718342896