Molecule SMILES: OC12CC1C(=O)NC2
Rotational constants A, B, C (GHz): 4.1557, 1.77208, 1.49591
Dipole moment mu (Debye): 4.4706
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 841.0661
Zero-point vibrational energy (Hartree): 0.120019
Internal energy at 0 K (Hartree): -399.824878
Internal energy at 298.15 K (Hartree): -399.817874
Enthalpy at 298.15 K (Hartree): -399.81693
Free energy at 298.15 K (Hartree): -399.855819
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1491.0166047921
Atomization energy at 298.15 K (kcal/mol): -1499.9529604611
Atomization enthalpy at 298.15 K (kcal/mol): -1508.250511968
Atomization free energy at 298.15 K (kcal/mol): -1389.7968930561