Molecule SMILES: O=C1NC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.30432, 1.91303, 1.16107
Dipole moment mu (Debye): 2.1953
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1021.177
Zero-point vibrational energy (Hartree): 0.126798
Internal energy at 0 K (Hartree): -437.959587
Internal energy at 298.15 K (Hartree): -437.952318
Enthalpy at 298.15 K (Hartree): -437.951373
Free energy at 298.15 K (Hartree): -437.992133
Heat capacity at 298.15 K (cal/mol K): 27.479
Atomization energy at 0 K (kcal/mol): -1671.699663725
Atomization energy at 298.15 K (kcal/mol): -1681.358909762
Atomization enthalpy at 298.15 K (kcal/mol): -1690.248202256
Atomization free energy at 298.15 K (kcal/mol): -1562.359985529