Molecule SMILES: O=C1NC(=O)N2CCC12
Rotational constants A, B, C (GHz): 2.45537, 1.9374, 1.18128
Dipole moment mu (Debye): 2.3358
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 987.7274
Zero-point vibrational energy (Hartree): 0.1156
Internal energy at 0 K (Hartree): -454.008529
Internal energy at 298.15 K (Hartree): -454.001544
Enthalpy at 298.15 K (Hartree): -454.0006
Free energy at 298.15 K (Hartree): -454.040275
Heat capacity at 298.15 K (cal/mol K): 26.46
Atomization energy at 0 K (kcal/mol): -1553.807037859
Atomization energy at 298.15 K (kcal/mol): -1562.7553161991
Atomization enthalpy at 298.15 K (kcal/mol): -1571.052240197
Atomization free energy at 298.15 K (kcal/mol): -1450.34272643