Molecule SMILES: N=C(CC1CO1)NC=O
Rotational constants A, B, C (GHz): 3.61744, 0.95298, 0.78657
Dipole moment mu (Debye): 4.8306
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1403.1915
Zero-point vibrational energy (Hartree): 0.136211
Internal energy at 0 K (Hartree): -455.154461
Internal energy at 298.15 K (Hartree): -455.145722
Enthalpy at 298.15 K (Hartree): -455.144778
Free energy at 298.15 K (Hartree): -455.188728
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1645.0380613331
Atomization energy at 298.15 K (kcal/mol): -1654.662794375
Atomization enthalpy at 298.15 K (kcal/mol): -1664.145710383
Atomization free energy at 298.15 K (kcal/mol): -1529.7847383211