Molecule SMILES: CNC(=O)CC1(CC1)O
Rotational constants A, B, C (GHz): 2.92739, 1.03394, 0.89106
Dipole moment mu (Debye): 3.588
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1382.7694
Zero-point vibrational energy (Hartree): 0.169531
Internal energy at 0 K (Hartree): -440.304696
Internal energy at 298.15 K (Hartree): -440.2947
Enthalpy at 298.15 K (Hartree): -440.293756
Free energy at 298.15 K (Hartree): -440.340349
Heat capacity at 298.15 K (cal/mol K): 36.333
Atomization energy at 0 K (kcal/mol): -1887.573427378
Atomization energy at 298.15 K (kcal/mol): -1899.075667348
Atomization enthalpy at 298.15 K (kcal/mol): -1910.337571371
Atomization free energy at 298.15 K (kcal/mol): -1753.441496101