Molecule SMILES: CCC1CC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.94056, 1.15317, 0.91907
Dipole moment mu (Debye): 4.5208
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1307.9635
Zero-point vibrational energy (Hartree): 0.159823
Internal energy at 0 K (Hartree): -419.251909
Internal energy at 298.15 K (Hartree): -419.242874
Enthalpy at 298.15 K (Hartree): -419.24193
Free energy at 298.15 K (Hartree): -419.286655
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1842.5207912141
Atomization energy at 298.15 K (kcal/mol): -1853.737514589
Atomization enthalpy at 298.15 K (kcal/mol): -1864.4064226071
Atomization free energy at 298.15 K (kcal/mol): -1714.4531069131