Molecule SMILES: CN=C1C(=O)OCCN1
Rotational constants A, B, C (GHz): 2.9856, 1.44579, 1.01231
Dipole moment mu (Debye): 4.2526
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1154.6981
Zero-point vibrational energy (Hartree): 0.136948
Internal energy at 0 K (Hartree): -455.17611
Internal energy at 298.15 K (Hartree): -455.167654
Enthalpy at 298.15 K (Hartree): -455.16671
Free energy at 298.15 K (Hartree): -455.209625
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1658.623003674
Atomization energy at 298.15 K (kcal/mol): -1668.4253217631
Atomization enthalpy at 298.15 K (kcal/mol): -1677.908237771
Atomization free energy at 298.15 K (kcal/mol): -1542.897793894