Molecule SMILES: O=CC1C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.26624, 1.87353, 1.16691
Dipole moment mu (Debye): 3.6141
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1022.9391
Zero-point vibrational energy (Hartree): 0.124969
Internal energy at 0 K (Hartree): -437.921362
Internal energy at 298.15 K (Hartree): -437.91371
Enthalpy at 298.15 K (Hartree): -437.912766
Free energy at 298.15 K (Hartree): -437.953903
Heat capacity at 298.15 K (cal/mol K): 28.84
Atomization energy at 0 K (kcal/mol): -1647.7131322001
Atomization energy at 298.15 K (kcal/mol): -1657.1320422901
Atomization enthalpy at 298.15 K (kcal/mol): -1666.021962293
Atomization free energy at 298.15 K (kcal/mol): -1538.3703164591