Molecule SMILES: CCC1(C)C(CO)N1C
Rotational constants A, B, C (GHz): 2.39872, 1.02471, 0.97316
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1426.8491
Zero-point vibrational energy (Hartree): 0.214785
Internal energy at 0 K (Hartree): -405.515397
Internal energy at 298.15 K (Hartree): -405.504181
Enthalpy at 298.15 K (Hartree): -405.503237
Free energy at 298.15 K (Hartree): -405.551368
Heat capacity at 298.15 K (cal/mol K): 41.134
Atomization energy at 0 K (kcal/mol): -2155.7808141221
Atomization energy at 298.15 K (kcal/mol): -2170.0723315971
Atomization enthalpy at 298.15 K (kcal/mol): -2183.70621964
Atomization free energy at 298.15 K (kcal/mol): -1995.3625308351