Molecule SMILES: CC(CNC=O)OC=N
Rotational constants A, B, C (GHz): 1.99029, 1.12279, 0.81822
Dipole moment mu (Debye): 0.4518
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1437.4211
Zero-point vibrational energy (Hartree): 0.157615
Internal energy at 0 K (Hartree): -456.371889
Internal energy at 298.15 K (Hartree): -456.36149
Enthalpy at 298.15 K (Hartree): -456.360546
Free energy at 298.15 K (Hartree): -456.410047
Heat capacity at 298.15 K (cal/mol K): 35.333
Atomization energy at 0 K (kcal/mol): -1781.1334682711
Atomization energy at 298.15 K (kcal/mol): -1791.493641861
Atomization enthalpy at 298.15 K (kcal/mol): -1802.162549879
Atomization free energy at 298.15 K (kcal/mol): -1654.950821006