Molecule SMILES: CC1(C)C2C3CCC1N23
Rotational constants A, B, C (GHz): 2.7672, 1.65708, 1.46342
Dipole moment mu (Debye): 1.672
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1034.0305
Zero-point vibrational energy (Hartree): 0.196132
Internal energy at 0 K (Hartree): -367.192986
Internal energy at 298.15 K (Hartree): -367.184975
Enthalpy at 298.15 K (Hartree): -367.184031
Free energy at 298.15 K (Hartree): -367.224722
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -2090.4834826001
Atomization energy at 298.15 K (kcal/mol): -2105.0096884411
Atomization enthalpy at 298.15 K (kcal/mol): -2117.457584474
Atomization free energy at 298.15 K (kcal/mol): -1941.0346841421