Molecule SMILES: CC1OC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.5794, 2.08926, 1.51978
Dipole moment mu (Debye): 5.0902
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 828.6289
Zero-point vibrational energy (Hartree): 0.120126
Internal energy at 0 K (Hartree): -399.817047
Internal energy at 298.15 K (Hartree): -399.810303
Enthalpy at 298.15 K (Hartree): -399.809358
Free energy at 298.15 K (Hartree): -399.847908
Heat capacity at 298.15 K (cal/mol K): 25.687
Atomization energy at 0 K (kcal/mol): -1486.1025818131
Atomization energy at 298.15 K (kcal/mol): -1495.202089822
Atomization enthalpy at 298.15 K (kcal/mol): -1503.49901382
Atomization free energy at 298.15 K (kcal/mol): -1384.832669357