Molecule SMILES: C1C(=O)NC(=N1)CCO
Rotational constants A, B, C (GHz): 5.88876, 0.75531, 0.67786
Dipole moment mu (Debye): 2.6506
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1577.7446
Zero-point vibrational energy (Hartree): 0.136047
Internal energy at 0 K (Hartree): -455.194821
Internal energy at 298.15 K (Hartree): -455.185879
Enthalpy at 298.15 K (Hartree): -455.184935
Free energy at 298.15 K (Hartree): -455.229583
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1670.3643245731
Atomization energy at 298.15 K (kcal/mol): -1679.861673288
Atomization enthalpy at 298.15 K (kcal/mol): -1689.344589296
Atomization free energy at 298.15 K (kcal/mol): -1555.421618516