Molecule SMILES: CC1(C)OC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.5433, 1.60875, 1.3079
Dipole moment mu (Debye): 5.121
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1039.938
Zero-point vibrational energy (Hartree): 0.147371
Internal energy at 0 K (Hartree): -439.11188
Internal energy at 298.15 K (Hartree): -439.10368
Enthalpy at 298.15 K (Hartree): -439.102736
Free energy at 298.15 K (Hartree): -439.144237
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1766.9222719481
Atomization energy at 298.15 K (kcal/mol): -1777.774412594
Atomization enthalpy at 298.15 K (kcal/mol): -1787.850324607
Atomization free energy at 298.15 K (kcal/mol): -1644.093032779