Molecule SMILES: OCC1NC11CNC1=O
Rotational constants A, B, C (GHz): 3.69201, 0.98413, 0.87145
Dipole moment mu (Debye): 2.9334
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1317.4541
Zero-point vibrational energy (Hartree): 0.136298
Internal energy at 0 K (Hartree): -455.12823
Internal energy at 298.15 K (Hartree): -455.11941
Enthalpy at 298.15 K (Hartree): -455.118466
Free energy at 298.15 K (Hartree): -455.162417
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1628.577872754
Atomization energy at 298.15 K (kcal/mol): -1638.151777567
Atomization enthalpy at 298.15 K (kcal/mol): -1647.634693575
Atomization free energy at 298.15 K (kcal/mol): -1513.2743490221