Molecule SMILES: CC1OCC1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.42793, 1.32567, 1.17072
Dipole moment mu (Debye): 3.337
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1172.3113
Zero-point vibrational energy (Hartree): 0.168783
Internal energy at 0 K (Hartree): -440.306809
Internal energy at 298.15 K (Hartree): -440.296545
Enthalpy at 298.15 K (Hartree): -440.295601
Free energy at 298.15 K (Hartree): -440.34269
Heat capacity at 298.15 K (cal/mol K): 36.803
Atomization energy at 0 K (kcal/mol): -1888.8993538951
Atomization energy at 298.15 K (kcal/mol): -1900.2334214531
Atomization enthalpy at 298.15 K (kcal/mol): -1911.495325476
Atomization free energy at 298.15 K (kcal/mol): -1754.9104946701