Molecule SMILES: CC1(O)CC1CNC=O
Rotational constants A, B, C (GHz): 3.86493, 0.70432, 0.68329
Dipole moment mu (Debye): 4.7719
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1695.2059
Zero-point vibrational energy (Hartree): 0.16894
Internal energy at 0 K (Hartree): -440.295787
Internal energy at 298.15 K (Hartree): -440.285616
Enthalpy at 298.15 K (Hartree): -440.284672
Free energy at 298.15 K (Hartree): -440.332268
Heat capacity at 298.15 K (cal/mol K): 36.701
Atomization energy at 0 K (kcal/mol): -1881.9829496971
Atomization energy at 298.15 K (kcal/mol): -1893.375375592
Atomization enthalpy at 298.15 K (kcal/mol): -1904.637279615
Atomization free energy at 298.15 K (kcal/mol): -1748.3705958721