Molecule SMILES: CC1=NCCC(O1)(C)C
Rotational constants A, B, C (GHz): 2.40518, 1.46266, 1.15646
Dipole moment mu (Debye): 1.9858
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1197.9436
Zero-point vibrational energy (Hartree): 0.193409
Internal energy at 0 K (Hartree): -404.392003
Internal energy at 298.15 K (Hartree): -404.382445
Enthalpy at 298.15 K (Hartree): -404.381501
Free energy at 298.15 K (Hartree): -404.425789
Heat capacity at 298.15 K (cal/mol K): 36.614
Atomization energy at 0 K (kcal/mol): -2078.69258849
Atomization energy at 298.15 K (kcal/mol): -2092.2474103991
Atomization enthalpy at 298.15 K (kcal/mol): -2104.695306432
Atomization free energy at 298.15 K (kcal/mol): -1930.27415981