Molecule SMILES: CCC1C(C(C)O)N1C
Rotational constants A, B, C (GHz): 2.37628, 1.08954, 0.87039
Dipole moment mu (Debye): 0.4012
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1473.9176
Zero-point vibrational energy (Hartree): 0.214624
Internal energy at 0 K (Hartree): -405.516591
Internal energy at 298.15 K (Hartree): -405.505339
Enthalpy at 298.15 K (Hartree): -405.504395
Free energy at 298.15 K (Hartree): -405.55321
Heat capacity at 298.15 K (cal/mol K): 40.854
Atomization energy at 0 K (kcal/mol): -2156.5300598681
Atomization energy at 298.15 K (kcal/mol): -2170.7989870191
Atomization enthalpy at 298.15 K (kcal/mol): -2184.432875062
Atomization free energy at 298.15 K (kcal/mol): -1996.518402413