Molecule SMILES: CCC1OC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.81008, 1.36929, 1.02594
Dipole moment mu (Debye): 4.9921
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1182.6539
Zero-point vibrational energy (Hartree): 0.148539
Internal energy at 0 K (Hartree): -439.10564
Internal energy at 298.15 K (Hartree): -439.097519
Enthalpy at 298.15 K (Hartree): -439.096575
Free energy at 298.15 K (Hartree): -439.138608
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1763.0066157881
Atomization energy at 298.15 K (kcal/mol): -1773.908329645
Atomization enthalpy at 298.15 K (kcal/mol): -1783.984241658
Atomization free energy at 298.15 K (kcal/mol): -1640.560784618