Molecule SMILES: CC1(C(=O)C(=O)CN1)C
Rotational constants A, B, C (GHz): 2.46909, 1.52662, 1.19487
Dipole moment mu (Debye): 4.5059
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.142
Electronic spatial extent r2 (Bohr^2): 1094.2155
Zero-point vibrational energy (Hartree): 0.145742
Internal energy at 0 K (Hartree): -439.112818
Internal energy at 298.15 K (Hartree): -439.103715
Enthalpy at 298.15 K (Hartree): -439.102771
Free energy at 298.15 K (Hartree): -439.146494
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1767.51087539
Atomization energy at 298.15 K (kcal/mol): -1777.7963754091
Atomization enthalpy at 298.15 K (kcal/mol): -1787.872287422
Atomization free energy at 298.15 K (kcal/mol): -1645.5093205921