Molecule SMILES: CCC1NC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.56551, 1.27781, 0.9401
Dipole moment mu (Debye): 3.6461
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1285.7406
Zero-point vibrational energy (Hartree): 0.158554
Internal energy at 0 K (Hartree): -419.177582
Internal energy at 298.15 K (Hartree): -419.168567
Enthalpy at 298.15 K (Hartree): -419.167623
Free energy at 298.15 K (Hartree): -419.211415
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1795.879929771
Atomization energy at 298.15 K (kcal/mol): -1807.109203326
Atomization enthalpy at 298.15 K (kcal/mol): -1817.778111344
Atomization free energy at 298.15 K (kcal/mol): -1667.239329753