Molecule SMILES: CC12NC1(C=O)C1CC21
Rotational constants A, B, C (GHz): 2.32604, 1.68516, 1.3209
Dipole moment mu (Debye): 3.3366
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1036.3979
Zero-point vibrational energy (Hartree): 0.147104
Internal energy at 0 K (Hartree): -401.906544
Internal energy at 298.15 K (Hartree): -401.89838
Enthalpy at 298.15 K (Hartree): -401.897435
Free energy at 298.15 K (Hartree): -401.939161
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1774.747936687
Atomization energy at 298.15 K (kcal/mol): -1785.623295166
Atomization enthalpy at 298.15 K (kcal/mol): -1795.69857967
Atomization free energy at 298.15 K (kcal/mol): -1652.33787353