Molecule SMILES: NC(=O)C1(O)C2CC1N2
Rotational constants A, B, C (GHz): 2.95491, 1.5562, 1.2032
Dipole moment mu (Debye): 3.4481
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1028.5446
Zero-point vibrational energy (Hartree): 0.136692
Internal energy at 0 K (Hartree): -455.09625
Internal energy at 298.15 K (Hartree): -455.088092
Enthalpy at 298.15 K (Hartree): -455.087148
Free energy at 298.15 K (Hartree): -455.129123
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1608.510134934
Atomization energy at 298.15 K (kcal/mol): -1618.499450705
Atomization enthalpy at 298.15 K (kcal/mol): -1627.982366713
Atomization free energy at 298.15 K (kcal/mol): -1492.382064376