Molecule SMILES: CCC12NC1C1(C)CC21
Rotational constants A, B, C (GHz): 2.66477, 1.30877, 1.14146
Dipole moment mu (Debye): 1.7802
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1226.5561
Zero-point vibrational energy (Hartree): 0.193301
Internal energy at 0 K (Hartree): -367.139832
Internal energy at 298.15 K (Hartree): -367.130734
Enthalpy at 298.15 K (Hartree): -367.12979
Free energy at 298.15 K (Hartree): -367.173354
Heat capacity at 298.15 K (cal/mol K): 35.668
Atomization energy at 0 K (kcal/mol): -2057.128869214
Atomization energy at 298.15 K (kcal/mol): -2070.9729727721
Atomization enthalpy at 298.15 K (kcal/mol): -2083.420868805
Atomization free energy at 298.15 K (kcal/mol): -1908.80080183