Molecule SMILES: C1CC1CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.8724, 0.85362, 0.75013
Dipole moment mu (Debye): 1.8511
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1536.2027
Zero-point vibrational energy (Hartree): 0.15849
Internal energy at 0 K (Hartree): -419.221852
Internal energy at 298.15 K (Hartree): -419.212289
Enthalpy at 298.15 K (Hartree): -419.211345
Free energy at 298.15 K (Hartree): -419.257535
Heat capacity at 298.15 K (cal/mol K): 35.008
Atomization energy at 0 K (kcal/mol): -1823.659753201
Atomization energy at 298.15 K (kcal/mol): -1834.545151824
Atomization enthalpy at 298.15 K (kcal/mol): -1845.214059842
Atomization free energy at 298.15 K (kcal/mol): -1696.180044833