Molecule SMILES: CCC1(C)OCC2NC12
Rotational constants A, B, C (GHz): 2.74141, 1.32664, 1.26377
Dipole moment mu (Debye): 2.6961
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1161.7317
Zero-point vibrational energy (Hartree): 0.194285
Internal energy at 0 K (Hartree): -404.336729
Internal energy at 298.15 K (Hartree): -404.327672
Enthalpy at 298.15 K (Hartree): -404.326728
Free energy at 298.15 K (Hartree): -404.370081
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -2044.0076560241
Atomization energy at 298.15 K (kcal/mol): -2057.876859942
Atomization enthalpy at 298.15 K (kcal/mol): -2070.324755975
Atomization free energy at 298.15 K (kcal/mol): -1895.3168884381