Molecule SMILES: C1OC2=NCCCC12
Rotational constants A, B, C (GHz): 3.93047, 2.05979, 1.45372
Dipole moment mu (Debye): 3.6733
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 859.2873
Zero-point vibrational energy (Hartree): 0.145609
Internal energy at 0 K (Hartree): -363.863054
Internal energy at 298.15 K (Hartree): -363.856603
Enthalpy at 298.15 K (Hartree): -363.855659
Free energy at 298.15 K (Hartree): -363.893513
Heat capacity at 298.15 K (cal/mol K): 25.387
Atomization energy at 0 K (kcal/mol): -1651.305621225
Atomization energy at 298.15 K (kcal/mol): -1662.366722368
Atomization enthalpy at 298.15 K (kcal/mol): -1671.850265885
Atomization free energy at 298.15 K (kcal/mol): -1536.668512051