Molecule SMILES: CC12NC1(CO)C1CC21
Rotational constants A, B, C (GHz): 2.58368, 1.54029, 1.26168
Dipole moment mu (Debye): 2.9009
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1084.0165
Zero-point vibrational energy (Hartree): 0.17157
Internal energy at 0 K (Hartree): -403.093666
Internal energy at 298.15 K (Hartree): -403.085277
Enthalpy at 298.15 K (Hartree): -403.084333
Free energy at 298.15 K (Hartree): -403.126211
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1891.826055871
Atomization energy at 298.15 K (kcal/mol): -1904.3373303131
Atomization enthalpy at 298.15 K (kcal/mol): -1915.599234336
Atomization free energy at 298.15 K (kcal/mol): -1755.999850294