Molecule SMILES: N=C(CC1CN1)NC=O
Rotational constants A, B, C (GHz): 3.7183, 0.90629, 0.75196
Dipole moment mu (Debye): 4.1863
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1467.9694
Zero-point vibrational energy (Hartree): 0.148923
Internal energy at 0 K (Hartree): -435.26783
Internal energy at 298.15 K (Hartree): -435.258945
Enthalpy at 298.15 K (Hartree): -435.258001
Free energy at 298.15 K (Hartree): -435.302256
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1703.907190659
Atomization energy at 298.15 K (kcal/mol): -1714.328860131
Atomization enthalpy at 298.15 K (kcal/mol): -1724.404772144
Atomization free energy at 298.15 K (kcal/mol): -1582.016077445