Molecule SMILES: CCNC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.41119, 0.94393, 0.82088
Dipole moment mu (Debye): 2.9512
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1474.8923
Zero-point vibrational energy (Hartree): 0.16968
Internal energy at 0 K (Hartree): -440.310341
Internal energy at 298.15 K (Hartree): -440.300401
Enthalpy at 298.15 K (Hartree): -440.299456
Free energy at 298.15 K (Hartree): -440.346142
Heat capacity at 298.15 K (cal/mol K): 36.397
Atomization energy at 0 K (kcal/mol): -1891.115715683
Atomization energy at 298.15 K (kcal/mol): -1902.653096157
Atomization enthalpy at 298.15 K (kcal/mol): -1913.9143726711
Atomization free energy at 298.15 K (kcal/mol): -1757.076655738