Molecule SMILES: CC1NC(=O)C1(C)CO
Rotational constants A, B, C (GHz): 2.28937, 1.43127, 1.1307
Dipole moment mu (Debye): 4.2783
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1173.5076
Zero-point vibrational energy (Hartree): 0.169934
Internal energy at 0 K (Hartree): -440.31403
Internal energy at 298.15 K (Hartree): -440.304348
Enthalpy at 298.15 K (Hartree): -440.303404
Free energy at 298.15 K (Hartree): -440.348077
Heat capacity at 298.15 K (cal/mol K): 36.119
Atomization energy at 0 K (kcal/mol): -1893.430596384
Atomization energy at 298.15 K (kcal/mol): -1905.12987418
Atomization enthalpy at 298.15 K (kcal/mol): -1916.391778203
Atomization free energy at 298.15 K (kcal/mol): -1758.290885653