Molecule SMILES: CCC1NC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.47312, 1.20063, 0.99717
Dipole moment mu (Debye): 2.7692
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1292.4924
Zero-point vibrational energy (Hartree): 0.168783
Internal energy at 0 K (Hartree): -440.314535
Internal energy at 298.15 K (Hartree): -440.304411
Enthalpy at 298.15 K (Hartree): -440.303467
Free energy at 298.15 K (Hartree): -440.349381
Heat capacity at 298.15 K (cal/mol K): 37
Atomization energy at 0 K (kcal/mol): -1893.747488429
Atomization energy at 298.15 K (kcal/mol): -1905.1694072471
Atomization enthalpy at 298.15 K (kcal/mol): -1916.43131127
Atomization free energy at 298.15 K (kcal/mol): -1759.109157389