Molecule SMILES: CCC1=NCCC(C)O1
Rotational constants A, B, C (GHz): 3.05138, 1.11743, 0.85722
Dipole moment mu (Debye): 1.9155
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1427.0273
Zero-point vibrational energy (Hartree): 0.194364
Internal energy at 0 K (Hartree): -404.388605
Internal energy at 298.15 K (Hartree): -404.37906
Enthalpy at 298.15 K (Hartree): -404.378116
Free energy at 298.15 K (Hartree): -404.423263
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -2076.560312908
Atomization energy at 298.15 K (kcal/mol): -2090.123292434
Atomization enthalpy at 298.15 K (kcal/mol): -2102.571188467
Atomization free energy at 298.15 K (kcal/mol): -1928.6890720761