Molecule SMILES: C1C2(N1C(=O)N)COC2
Rotational constants A, B, C (GHz): 3.20419, 1.20479, 1.071
Dipole moment mu (Debye): 1.8332
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1150.7775
Zero-point vibrational energy (Hartree): 0.135887
Internal energy at 0 K (Hartree): -455.127093
Internal energy at 298.15 K (Hartree): -455.11858
Enthalpy at 298.15 K (Hartree): -455.117636
Free energy at 298.15 K (Hartree): -455.161063
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1627.864395021
Atomization energy at 298.15 K (kcal/mol): -1637.630945097
Atomization enthalpy at 298.15 K (kcal/mol): -1647.113861105
Atomization free energy at 298.15 K (kcal/mol): -1512.424701836