Molecule SMILES: C1C(CO1)(C(=O)N)N
Rotational constants A, B, C (GHz): 3.34736, 1.79954, 1.43805
Dipole moment mu (Debye): 4.102
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 888.2534
Zero-point vibrational energy (Hartree): 0.13113
Internal energy at 0 K (Hartree): -417.060582
Internal energy at 298.15 K (Hartree): -417.052449
Enthalpy at 298.15 K (Hartree): -417.051505
Free energy at 298.15 K (Hartree): -417.093583
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1489.97619487
Atomization energy at 298.15 K (kcal/mol): -1499.092018113
Atomization enthalpy at 298.15 K (kcal/mol): -1507.982565625
Atomization free energy at 298.15 K (kcal/mol): -1383.055563869