Molecule SMILES: O=C1NC23CC(CC2)C13
Rotational constants A, B, C (GHz): 3.35718, 1.45794, 1.41099
Dipole moment mu (Debye): 3.4066
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 987.4188
Zero-point vibrational energy (Hartree): 0.150305
Internal energy at 0 K (Hartree): -401.880568
Internal energy at 298.15 K (Hartree): -401.873835
Enthalpy at 298.15 K (Hartree): -401.872891
Free energy at 298.15 K (Hartree): -401.911471
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1758.447762903
Atomization energy at 298.15 K (kcal/mol): -1770.221086761
Atomization enthalpy at 298.15 K (kcal/mol): -1780.296998774
Atomization free energy at 298.15 K (kcal/mol): -1634.96214932