Molecule SMILES: Cc1cnnn1C2CC2
Rotational constants A, B, C (GHz): 2.87047, 1.5011, 1.05495
Dipole moment mu (Debye): 4.772
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1139.7353
Zero-point vibrational energy (Hartree): 0.148741
Internal energy at 0 K (Hartree): -398.12028
Internal energy at 298.15 K (Hartree): -398.112054
Enthalpy at 298.15 K (Hartree): -398.11111
Free energy at 298.15 K (Hartree): -398.153823
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1747.994090472
Atomization energy at 298.15 K (kcal/mol): -1758.829915884
Atomization enthalpy at 298.15 K (kcal/mol): -1768.905827897
Atomization free energy at 298.15 K (kcal/mol): -1625.804910483