Molecule SMILES: CC1NC(=O)C2NC12C
Rotational constants A, B, C (GHz): 2.51477, 1.5609, 1.16795
Dipole moment mu (Debye): 4.475
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1109.2055
Zero-point vibrational energy (Hartree): 0.160085
Internal energy at 0 K (Hartree): -419.23546
Internal energy at 298.15 K (Hartree): -419.22686
Enthalpy at 298.15 K (Hartree): -419.225916
Free energy at 298.15 K (Hartree): -419.2683
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1832.198895673
Atomization energy at 298.15 K (kcal/mol): -1843.688585463
Atomization enthalpy at 298.15 K (kcal/mol): -1854.357493481
Atomization free energy at 298.15 K (kcal/mol): -1702.935179218