Molecule SMILES: CN1C(C=O)C2CC12C
Rotational constants A, B, C (GHz): 3.06707, 1.2175, 1.03645
Dipole moment mu (Debye): 3.123
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1221.8092
Zero-point vibrational energy (Hartree): 0.168627
Internal energy at 0 K (Hartree): -403.108886
Internal energy at 298.15 K (Hartree): -403.099502
Enthalpy at 298.15 K (Hartree): -403.098558
Free energy at 298.15 K (Hartree): -403.143043
Heat capacity at 298.15 K (cal/mol K): 34.711
Atomization energy at 0 K (kcal/mol): -1901.376742851
Atomization energy at 298.15 K (kcal/mol): -1913.263645838
Atomization enthalpy at 298.15 K (kcal/mol): -1924.525549861
Atomization free energy at 298.15 K (kcal/mol): -1766.562081782