Molecule SMILES: CNC(=O)C1(C)CO1
Rotational constants A, B, C (GHz): 3.48443, 1.5856, 1.24723
Dipole moment mu (Debye): 2.1361
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1011.9842
Zero-point vibrational energy (Hartree): 0.140626
Internal energy at 0 K (Hartree): -401.017735
Internal energy at 298.15 K (Hartree): -401.008831
Enthalpy at 298.15 K (Hartree): -401.007887
Free energy at 298.15 K (Hartree): -401.051446
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1611.693488091
Atomization energy at 298.15 K (kcal/mol): -1621.214682148
Atomization enthalpy at 298.15 K (kcal/mol): -1630.698225665
Atomization free energy at 298.15 K (kcal/mol): -1498.841014513