Molecule SMILES: C1C2C1C1C2C1N1CC1
Rotational constants A, B, C (GHz): 5.03508, 1.04661, 1.02397
Dipole moment mu (Debye): 1.2922
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1240.3909
Zero-point vibrational energy (Hartree): 0.171516
Internal energy at 0 K (Hartree): -365.892409
Internal energy at 298.15 K (Hartree): -365.884784
Enthalpy at 298.15 K (Hartree): -365.88384
Free energy at 298.15 K (Hartree): -365.924505
Heat capacity at 298.15 K (cal/mol K): 31.021
Atomization energy at 0 K (kcal/mol): -1902.211329821
Atomization energy at 298.15 K (kcal/mol): -1915.2026486481
Atomization enthalpy at 298.15 K (kcal/mol): -1926.464552671
Atomization free energy at 298.15 K (kcal/mol): -1766.3593963751