Molecule SMILES: NC(=O)N1CC(O)C1=N
Rotational constants A, B, C (GHz): 3.11948, 1.21839, 0.92441
Dipole moment mu (Debye): 2.628
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1210.8973
Zero-point vibrational energy (Hartree): 0.12448
Internal energy at 0 K (Hartree): -471.231249
Internal energy at 298.15 K (Hartree): -471.222253
Enthalpy at 298.15 K (Hartree): -471.221309
Free energy at 298.15 K (Hartree): -471.265532
Heat capacity at 298.15 K (cal/mol K): 32.29
Atomization energy at 0 K (kcal/mol): -1544.619051081
Atomization energy at 298.15 K (kcal/mol): -1553.1933340571
Atomization enthalpy at 298.15 K (kcal/mol): -1562.08325406
Atomization free energy at 298.15 K (kcal/mol): -1435.75314218