Molecule SMILES: CC1C(CO)N1C
Rotational constants A, B, C (GHz): 3.83871, 1.99255, 1.66276
Dipole moment mu (Debye): 2.6145
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 831.8532
Zero-point vibrational energy (Hartree): 0.158394
Internal energy at 0 K (Hartree): -326.934229
Internal energy at 298.15 K (Hartree): -326.925641
Enthalpy at 298.15 K (Hartree): -326.924697
Free energy at 298.15 K (Hartree): -326.967046
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1599.4740053341
Atomization energy at 298.15 K (kcal/mol): -1610.082044979
Atomization enthalpy at 298.15 K (kcal/mol): -1620.15921201
Atomization free energy at 298.15 K (kcal/mol): -1482.072719015