Molecule SMILES: CC1NC(=O)C1CO
Rotational constants A, B, C (GHz): 2.8162, 1.86948, 1.24408
Dipole moment mu (Debye): 4.5353
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 976.4901
Zero-point vibrational energy (Hartree): 0.142212
Internal energy at 0 K (Hartree): -401.020645
Internal energy at 298.15 K (Hartree): -401.012345
Enthalpy at 298.15 K (Hartree): -401.011401
Free energy at 298.15 K (Hartree): -401.053476
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1613.519539281
Atomization energy at 298.15 K (kcal/mol): -1623.419748774
Atomization enthalpy at 298.15 K (kcal/mol): -1632.903292291
Atomization free energy at 298.15 K (kcal/mol): -1500.114857783