Molecule SMILES: CCC1NC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.8728, 1.0201, 1.00497
Dipole moment mu (Debye): 2.6551
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1376.1536
Zero-point vibrational energy (Hartree): 0.192864
Internal energy at 0 K (Hartree): -404.309465
Internal energy at 298.15 K (Hartree): -404.299629
Enthalpy at 298.15 K (Hartree): -404.298685
Free energy at 298.15 K (Hartree): -404.344383
Heat capacity at 298.15 K (cal/mol K): 36.628
Atomization energy at 0 K (kcal/mol): -2026.899250648
Atomization energy at 298.15 K (kcal/mol): -2040.279625055
Atomization enthalpy at 298.15 K (kcal/mol): -2052.727521088
Atomization free energy at 298.15 K (kcal/mol): -1879.191162156