Molecule SMILES: O=C1NC2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.50345, 1.78134, 1.13675
Dipole moment mu (Debye): 4.0929
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1017.8394
Zero-point vibrational energy (Hartree): 0.115617
Internal energy at 0 K (Hartree): -454.02027
Internal energy at 298.15 K (Hartree): -454.013086
Enthalpy at 298.15 K (Hartree): -454.012142
Free energy at 298.15 K (Hartree): -454.052134
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1561.174621028
Atomization energy at 298.15 K (kcal/mol): -1569.9980250771
Atomization enthalpy at 298.15 K (kcal/mol): -1578.294949075
Atomization free energy at 298.15 K (kcal/mol): -1457.7843556611