Molecule SMILES: CCC1NC11CCC=C1
Rotational constants A, B, C (GHz): 4.1976, 0.93449, 0.85726
Dipole moment mu (Debye): 1.2529
Isotropic polarizability alpha (Bohr^3): 90.54
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1456.0307
Zero-point vibrational energy (Hartree): 0.195133
Internal energy at 0 K (Hartree): -367.210499
Internal energy at 298.15 K (Hartree): -367.20143
Enthalpy at 298.15 K (Hartree): -367.200486
Free energy at 298.15 K (Hartree): -367.244742
Heat capacity at 298.15 K (cal/mol K): 34.485
Atomization energy at 0 K (kcal/mol): -2101.473047717
Atomization energy at 298.15 K (kcal/mol): -2115.3353490361
Atomization enthalpy at 298.15 K (kcal/mol): -2127.783245069
Atomization free energy at 298.15 K (kcal/mol): -1953.597414322