Molecule SMILES: CC1NC(=O)NC1CO
Rotational constants A, B, C (GHz): 2.00146, 1.55075, 0.97956
Dipole moment mu (Debye): 4.6319
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1221.7652
Zero-point vibrational energy (Hartree): 0.160811
Internal energy at 0 K (Hartree): -456.393471
Internal energy at 298.15 K (Hartree): -456.384498
Enthalpy at 298.15 K (Hartree): -456.383554
Free energy at 298.15 K (Hartree): -456.427062
Heat capacity at 298.15 K (cal/mol K): 33.761
Atomization energy at 0 K (kcal/mol): -1794.676367509
Atomization energy at 298.15 K (kcal/mol): -1805.931368933
Atomization enthalpy at 298.15 K (kcal/mol): -1816.600276951
Atomization free energy at 298.15 K (kcal/mol): -1665.627886641