Molecule SMILES: O=C1C2CC1OC(=O)N2
Rotational constants A, B, C (GHz): 3.1104, 1.4622, 1.45194
Dipole moment mu (Debye): 4.4428
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 934.0529
Zero-point vibrational energy (Hartree): 0.101941
Internal energy at 0 K (Hartree): -473.851005
Internal energy at 298.15 K (Hartree): -473.843987
Enthalpy at 298.15 K (Hartree): -473.843043
Free energy at 298.15 K (Hartree): -473.882613
Heat capacity at 298.15 K (cal/mol K): 26.795
Atomization energy at 0 K (kcal/mol): -1467.2302486381
Atomization energy at 298.15 K (kcal/mol): -1475.2692664371
Atomization enthalpy at 298.15 K (kcal/mol): -1482.9731944301
Atomization free energy at 298.15 K (kcal/mol): -1370.4169051