Molecule SMILES: N=C1NC(=O)C2CCC12
Rotational constants A, B, C (GHz): 2.31129, 1.89674, 1.15829
Dipole moment mu (Debye): 0.8519
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1041.8015
Zero-point vibrational energy (Hartree): 0.138974
Internal energy at 0 K (Hartree): -418.057186
Internal energy at 298.15 K (Hartree): -418.049788
Enthalpy at 298.15 K (Hartree): -418.048844
Free energy at 298.15 K (Hartree): -418.089654
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1720.672976121
Atomization energy at 298.15 K (kcal/mol): -1731.139826241
Atomization enthalpy at 298.15 K (kcal/mol): -1740.622742249
Atomization free energy at 298.15 K (kcal/mol): -1604.54678809