Molecule SMILES: CCc1c(=O)oncn1
Rotational constants A, B, C (GHz): 2.78754, 1.48583, 0.98075
Dipole moment mu (Debye): 3.2014
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0996
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1147.0267
Zero-point vibrational energy (Hartree): 0.111791
Internal energy at 0 K (Hartree): -453.949873
Internal energy at 298.15 K (Hartree): -453.941811
Enthalpy at 298.15 K (Hartree): -453.940866
Free energy at 298.15 K (Hartree): -453.983212
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1516.999869955
Atomization energy at 298.15 K (kcal/mol): -1525.272321102
Atomization enthalpy at 298.15 K (kcal/mol): -1533.5686175911
Atomization free energy at 298.15 K (kcal/mol): -1414.535180363