Molecule SMILES: CCC12CCC1C1NC21
Rotational constants A, B, C (GHz): 2.6574, 1.48658, 1.23418
Dipole moment mu (Debye): 1.5712
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1137.8962
Zero-point vibrational energy (Hartree): 0.195151
Internal energy at 0 K (Hartree): -367.150387
Internal energy at 298.15 K (Hartree): -367.142067
Enthalpy at 298.15 K (Hartree): -367.141123
Free energy at 298.15 K (Hartree): -367.182922
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -2063.7522267091
Atomization energy at 298.15 K (kcal/mol): -2078.0845322691
Atomization enthalpy at 298.15 K (kcal/mol): -2090.532428302
Atomization free energy at 298.15 K (kcal/mol): -1914.8048079421