Molecule SMILES: C1OC2=NCCC3C1C23
Rotational constants A, B, C (GHz): 2.97837, 1.96752, 1.46911
Dipole moment mu (Debye): 3.4647
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 915.9937
Zero-point vibrational energy (Hartree): 0.151382
Internal energy at 0 K (Hartree): -401.921061
Internal energy at 298.15 K (Hartree): -401.914608
Enthalpy at 298.15 K (Hartree): -401.913664
Free energy at 298.15 K (Hartree): -401.951616
Heat capacity at 298.15 K (cal/mol K): 26.998
Atomization energy at 0 K (kcal/mol): -1783.85748484
Atomization energy at 298.15 K (kcal/mol): -1795.806511218
Atomization enthalpy at 298.15 K (kcal/mol): -1805.882423231
Atomization free energy at 298.15 K (kcal/mol): -1660.153498125