Molecule SMILES: OCC1CC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.22401, 1.43715, 0.92477
Dipole moment mu (Debye): 5.901
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1230.0219
Zero-point vibrational energy (Hartree): 0.135427
Internal energy at 0 K (Hartree): -455.158502
Internal energy at 298.15 K (Hartree): -455.149419
Enthalpy at 298.15 K (Hartree): -455.148474
Free energy at 298.15 K (Hartree): -455.192868
Heat capacity at 298.15 K (cal/mol K): 32.185
Atomization energy at 0 K (kcal/mol): -1647.5738252021
Atomization energy at 298.15 K (kcal/mol): -1656.9826951481
Atomization enthalpy at 298.15 K (kcal/mol): -1666.4649836471
Atomization free energy at 298.15 K (kcal/mol): -1532.3826255811