Molecule SMILES: CN1C2C(O)C1(C)C2=O
Rotational constants A, B, C (GHz): 2.18101, 1.51049, 1.49269
Dipole moment mu (Debye): 1.8368
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1039.303
Zero-point vibrational energy (Hartree): 0.145592
Internal energy at 0 K (Hartree): -439.030868
Internal energy at 298.15 K (Hartree): -439.021984
Enthalpy at 298.15 K (Hartree): -439.02104
Free energy at 298.15 K (Hartree): -439.063959
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1716.08651284
Atomization energy at 298.15 K (kcal/mol): -1726.50943733
Atomization enthalpy at 298.15 K (kcal/mol): -1736.585349343
Atomization free energy at 298.15 K (kcal/mol): -1593.717865277