Molecule SMILES: CCC12C3CC(C1C)N23
Rotational constants A, B, C (GHz): 2.57358, 1.51479, 1.18907
Dipole moment mu (Debye): 1.668
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1162.4411
Zero-point vibrational energy (Hartree): 0.194699
Internal energy at 0 K (Hartree): -367.169188
Internal energy at 298.15 K (Hartree): -367.16041
Enthalpy at 298.15 K (Hartree): -367.159466
Free energy at 298.15 K (Hartree): -367.202519
Heat capacity at 298.15 K (cal/mol K): 34.001
Atomization energy at 0 K (kcal/mol): -2075.5500234181
Atomization energy at 298.15 K (kcal/mol): -2089.5949298561
Atomization enthalpy at 298.15 K (kcal/mol): -2102.042825889
Atomization free energy at 298.15 K (kcal/mol): -1927.1021018151