Molecule SMILES: CN1C(=N)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.18971, 2.08877, 1.17547
Dipole moment mu (Debye): 0.7404
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1032.923
Zero-point vibrational energy (Hartree): 0.137882
Internal energy at 0 K (Hartree): -418.055442
Internal energy at 298.15 K (Hartree): -418.047606
Enthalpy at 298.15 K (Hartree): -418.046662
Free energy at 298.15 K (Hartree): -418.087717
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1719.578600425
Atomization energy at 298.15 K (kcal/mol): -1729.770601603
Atomization enthalpy at 298.15 K (kcal/mol): -1739.253517611
Atomization free energy at 298.15 K (kcal/mol): -1603.331303157