Molecule SMILES: C1C2(COC2)NC(=O)N1
Rotational constants A, B, C (GHz): 4.13256, 1.13013, 1.04088
Dipole moment mu (Debye): 2.5184
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1150.1228
Zero-point vibrational energy (Hartree): 0.138311
Internal energy at 0 K (Hartree): -455.169111
Internal energy at 298.15 K (Hartree): -455.161424
Enthalpy at 298.15 K (Hartree): -455.16048
Free energy at 298.15 K (Hartree): -455.201741
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1654.231068183
Atomization energy at 298.15 K (kcal/mol): -1664.515940693
Atomization enthalpy at 298.15 K (kcal/mol): -1673.998856701
Atomization free energy at 298.15 K (kcal/mol): -1537.950512938