Molecule SMILES: CC1NC1C1CN1
Rotational constants A, B, C (GHz): 5.15813, 2.00978, 1.76047
Dipole moment mu (Debye): 2.7926
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 775.2679
Zero-point vibrational energy (Hartree): 0.149965
Internal energy at 0 K (Hartree): -305.846541
Internal energy at 298.15 K (Hartree): -305.839468
Enthalpy at 298.15 K (Hartree): -305.838524
Free energy at 298.15 K (Hartree): -305.877501
Heat capacity at 298.15 K (cal/mol K): 26.345
Atomization energy at 0 K (kcal/mol): -1532.520677561
Atomization energy at 298.15 K (kcal/mol): -1543.190840597
Atomization enthalpy at 298.15 K (kcal/mol): -1552.675011623
Atomization free energy at 298.15 K (kcal/mol): -1420.587504668