Molecule SMILES: CC(C)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.26754, 1.77254, 1.27405
Dipole moment mu (Debye): 2.0156
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1043.2931
Zero-point vibrational energy (Hartree): 0.153144
Internal energy at 0 K (Hartree): -381.157051
Internal energy at 298.15 K (Hartree): -381.148039
Enthalpy at 298.15 K (Hartree): -381.147094
Free energy at 298.15 K (Hartree): -381.190901
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1686.8445934401
Atomization energy at 298.15 K (kcal/mol): -1697.186569269
Atomization enthalpy at 298.15 K (kcal/mol): -1707.262481282
Atomization free energy at 298.15 K (kcal/mol): -1567.34177948