Molecule SMILES: OCC1(CC1)C1NC1
Rotational constants A, B, C (GHz): 3.22326, 1.56711, 1.27295
Dipole moment mu (Debye): 1.9791
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1018.584
Zero-point vibrational energy (Hartree): 0.165816
Internal energy at 0 K (Hartree): -365.010171
Internal energy at 298.15 K (Hartree): -365.001802
Enthalpy at 298.15 K (Hartree): -365.000858
Free energy at 298.15 K (Hartree): -365.043204
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -1743.2802428641
Atomization energy at 298.15 K (kcal/mol): -1754.914887233
Atomization enthalpy at 298.15 K (kcal/mol): -1765.58442276
Atomization free energy at 298.15 K (kcal/mol): -1616.887380084