Molecule SMILES: OCC1(O)C2NC1C=C2
Rotational constants A, B, C (GHz): 3.30261, 1.42781, 1.27872
Dipole moment mu (Debye): 1.2648
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1029.27
Zero-point vibrational energy (Hartree): 0.148476
Internal energy at 0 K (Hartree): -439.021312
Internal energy at 298.15 K (Hartree): -439.013465
Enthalpy at 298.15 K (Hartree): -439.012521
Free energy at 298.15 K (Hartree): -439.053341
Heat capacity at 298.15 K (cal/mol K): 31.515
Atomization energy at 0 K (kcal/mol): -1710.0900368361
Atomization energy at 298.15 K (kcal/mol): -1721.163688159
Atomization enthalpy at 298.15 K (kcal/mol): -1731.239600172
Atomization free energy at 298.15 K (kcal/mol): -1587.054974715