Molecule SMILES: CCn1cnc(=O)nn1
Rotational constants A, B, C (GHz): 4.2048, 1.10378, 0.99194
Dipole moment mu (Debye): 7.2931
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1195.5075
Zero-point vibrational energy (Hartree): 0.112624
Internal energy at 0 K (Hartree): -450.116581
Internal energy at 298.15 K (Hartree): -450.108553
Enthalpy at 298.15 K (Hartree): -450.107609
Free energy at 298.15 K (Hartree): -450.150395
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1460.735530488
Atomization energy at 298.15 K (kcal/mol): -1469.028689432
Atomization enthalpy at 298.15 K (kcal/mol): -1477.3256134301
Atomization free energy at 298.15 K (kcal/mol): -1358.208717505